Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.627988576889038
cohesive_energy=4.340362246007757
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 1.021993590436202
Energy: 1.1087663825023564
Energy: 2.359380814662148
Energy: 1.1087663805754462
Energy: 1.1087663807239336
Energy: 3.185045789940036
Energy: 1.1087663827689207
Energy: 3.185045789940036
Energy: 2.3593024873881925
Energy: 1.1087663817829607
Energy: 1.021993590436202
Energy: 1.1087663814549187
Energy: 1.1087663819363263
Energy: 3.185045789938791
Energy: 1.1087663810806212
Energy: 3.1850457899394136

minimum gb energy = 1.021993590436202 eV
minimum distance =  2.45655218359895 Angstroms
sigma value = 1


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

Energy: -2.557194514733109
Energy: -1.5926527977542526
Energy: -2.255889852703823
Energy: -1.5926692243243907
Energy: -2.7403499385681975
Energy: -1.507324842894845
Energy: -2.290837085059561
Energy: -1.5073141454994565
Energy: -2.711270727015907
Energy: -1.5884337062420306
Energy: -2.7330689640115993
Energy: -1.588440634648958
Energy: -2.854766273991419
Energy: -1.6405197713242563
Energy: -2.8549531358508906
Energy: -1.6405083728863241
Energy: -2.829906766953917
Energy: -1.4302058476038775
Energy: -2.776967343677642
Energy: -1.4303311914846006
Energy: -2.4202718127475764
Energy: -1.314925606293548
Energy: -3.0300464856240614
Energy: -1.2711841138056936
Energy: -2.5615624726414308
Energy: -1.475491042196077
Energy: -2.268137217753386
Energy: -1.4755095267822589
Energy: -2.5251419420271652
Energy: -1.4108550906241866
Energy: -3.1569796045113225
Energy: -1.4108352670644422
Energy: -2.6324075127530704
Energy: -2.08265658108715
Energy: -2.831586395660336
Energy: -2.0786108312315448
Energy: -2.773590289369325
Energy: -1.4852255016182017
Energy: -2.6998305438389543
Energy: -1.4852120529948412
Energy: -2.700698291452902
Energy: -2.530960486938403
Energy: -2.6997555869563876
Energy: -2.4757270261220707
Energy: -3.021638712839413
Energy: -1.4291658179215319
Energy: -2.854852011103885
Energy: -1.4292431642474408
Energy: -2.267212807907034
Energy: -1.4074834249893728
Energy: -3.1236023719741537
Energy: -1.4074076601791647
Energy: -2.758607575356377
Energy: -1.6674077506440663
Energy: -2.5517614485878464
Energy: -1.695273580958174
Energy: -2.7324017795723092
Energy: -1.395223328864995
Energy: -2.6701416594028746
Energy: -1.395260553135245
Energy: -2.7764916473204653
Energy: -1.3245676519542147
Energy: -2.650954899929424
Energy: -1.3245566508481241
Energy: -2.7431058733636084
Energy: -1.626275426096993
Energy: -2.4596440707518483
Energy: -1.6262721217893497
Energy: -2.2912488964292246
Energy: -1.342681408669309
Energy: -2.5815227756826817
Energy: -1.3427053570302474
Energy: -2.3876006907640397
Energy: -1.4008285879804498
Energy: -2.8096358139536726
Energy: -1.4008387800591302
Energy: -2.226456040415705
Energy: -2.7656098544631105
Energy: -2.605043621599317
Energy: -2.7644700719052846
Energy: -2.987371661763037
Energy: -2.675708370485075
Energy: -2.728703975325303
Energy: -1.4839895230961386
Energy: -2.647829248094
Energy: -2.430987340346744
Energy: -2.8053514108205593
Energy: -2.4310723946672073
Energy: -2.983392733964774
Energy: -1.3849981000752962
Energy: -2.8526671349322514
Energy: -1.3850120301693791
Energy: -2.901435520489124
Energy: -2.6239128340609597
Energy: -2.3940863191231663
Energy: -2.6238151021553646
Energy: -2.293325500537726
Energy: -1.1038659548847705
Energy: -2.624765220728532
Energy: -1.1106638158763764
Energy: -2.8262550133564224
Energy: -1.5573258037543272
Energy: -2.803946492485247
Energy: -1.5573164227926024
Energy: -1.8012137420618937
Energy: -1.239848754014934
Energy: -2.864924731527889
Energy: -1.240062544501879
Energy: -2.6518380823383287
Energy: -1.5654918253080314
Energy: -2.7183103356820264
Energy: -1.5654899502395538
Energy: -2.75192887955819
Energy: -1.5286487901643129
Energy: -2.3533938468265454
Energy: -1.5286785801493032
Energy: -2.720844055381351
Energy: -1.6143555457527063
Energy: -3.085720667044717
Energy: -1.6143379763720571
Energy: -2.7421476629279358
Energy: -1.465076027346937
Energy: -2.299416795005146
Energy: -1.4650959969817254
Energy: -2.9388097873590366
Energy: -1.6367432408056006
Energy: -2.7026495917497964
Energy: -1.6367509709618155
Energy: -2.8657923498762643
Energy: -1.6630586211136902
Energy: -2.869439654980311
Energy: -1.6630258342436315

minimum gb energy = -3.1569796045113225 eV
minimum distance =  2.18781834191866 Angstroms
sigma value = 1


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

Energy: -2.0191611977451336
Energy: -1.2489562822698785
Energy: -1.4648155798025841
Energy: -1.2489650932462908
Energy: -2.7159860378553526
Energy: -1.430841075505592
Energy: -1.774749840142851
Energy: -1.4308570953700475
Energy: -1.9452019201076884
Energy: -1.047414976448834
Energy: -2.140434986773842
Energy: -1.0474076654047966
Energy: -2.2429690822722503
Energy: -1.3106621156730898
Energy: -1.2899485931639656
Energy: -1.2837247520987933
Energy: -1.873228822143302
Energy: -0.8556781055893915
Energy: -5.063237122926678
Energy: -0.8556933831334714
Energy: -2.481524311581096
Energy: -0.8820676227405925
Energy: -1.7336669591235516
Energy: -0.8820585285890745
Energy: -2.1883220408884685
Energy: -1.3223213035534607
Energy: -1.7517791390641777
Energy: -1.322323255643649
Energy: -1.9392933714982512
Energy: -1.1048601453848683
Energy: -1.7032315348526361
Energy: -1.1050581387377658
Energy: -2.196872752730114
Energy: -1.6821094172480753
Energy: -1.701852508074997
Energy: -1.6794856086265406
Energy: -2.2602640365940467
Energy: -1.231907991528885
Energy: -2.1600542771618327
Energy: -1.2608748883873488
Energy: -2.0984800070247043
Energy: -1.3233123049091502
Energy: -1.7215577537344386
Energy: -1.3232944196674006
Energy: -1.9909952895345637
Energy: -1.1616514530045017
Energy: -1.8615204436561308
Energy: -1.1616455797871472
Energy: -1.7126602610847177
Energy: -0.9490214715536408
Energy: -2.467397564359219
Energy: -0.9490144423815403
Energy: -1.6774035145851887
Energy: -0.958545726982808
Energy: -2.148083945466131
Energy: -0.958097342831204
Energy: -1.9629843080886298
Energy: -1.4393627761795613
Energy: -1.356660383149181
Energy: -1.6995290515045343
Energy: -2.124891265263092
Energy: -1.3581585727821595
Energy: -1.6400045363327924
Energy: -1.3581384521873225
Energy: -2.567765013395984
Energy: -1.2404711225686829
Energy: -2.6512996170920533
Energy: -1.240431252937674
Energy: -1.9576656955409797
Energy: -1.6636950242125665
Energy: -1.74806592134913
Energy: -1.663704386514392
Energy: -1.929288869918876
Energy: -1.0438706624256968
Energy: -1.2354938075022608
Energy: -1.0438550288107913
Energy: -3.6127397429650334
Energy: -1.431184198189773
Energy: -1.6587306588422202
Energy: -1.431158993517073
Energy: -2.388186129253056
Energy: -0.8579013013424854
Energy: -1.9302266986082053
Energy: -0.8579196238110716
Energy: -1.7958940873698006
Energy: -1.013356600835015
Energy: -1.750452346837122
Energy: -1.195404847641622
Energy: -2.2562406637367856
Energy: -1.0596786236428382
Energy: -1.959318207048266
Energy: -1.0596811351182869
Energy: -2.3310858939659784
Energy: -1.1450314915852822
Energy: -2.201450660055248
Energy: -1.1449820868257568
Energy: -2.3258444947348083
Energy: -1.7028056803045029
Energy: -1.7237696513270817
Energy: -1.7001471624142346
Energy: -2.019161789862067
Energy: -1.248952185908521
Energy: -2.4706853414399736
Energy: -1.2489639538708375
Energy: -2.799172301547093
Energy: -1.430847947868187
Energy: -1.8032326723223877
Energy: -1.4308468107306347
Energy: -1.9834944300892259
Energy: -1.0474077742245493
Energy: -2.13781007026133
Energy: -1.0557404886993362
Energy: -2.242843847855395
Energy: -1.3098708990988162
Energy: -1.739033792818462
Energy: -1.3298476631080693

minimum gb energy = -5.063237122926678 eV
minimum distance =  2.09378492566829 Angstroms
sigma value = 25


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

Energy: -1.6388479573796573
Energy: -0.6576081289590737
Energy: -0.9629260327256638
Energy: -0.6600260571814055
Energy: -1.2365623385176563
Energy: -0.35265383522022736
Energy: -1.0193445473965634
Energy: -0.3535049966327902
Energy: -1.0812904798513687
Energy: -0.7266378891843285
Energy: -1.272982503765224
Energy: -0.7266419567052763
Energy: -1.2101846411997363
Energy: -0.7629227422095153
Energy: -1.0875977865813058
Energy: -0.7806223494080897
Energy: -1.0161599762793156
Energy: -0.4356821823191307
Energy: -2.505968578852012
Energy: -0.4356741632706344
Energy: -1.8516611938535463
Energy: -0.738862638437013
Energy: -2.714899251509025
Energy: -0.7388205275751261
Energy: -1.393616519799461
Energy: -1.3048624062963288
Energy: -1.3810635425734967
Energy: -1.3067656738331483
Energy: -1.397585495785101
Energy: -0.7351697354432152
Energy: -1.0783836682665109
Energy: -0.7351792501727021
Energy: -1.3848731585343512
Energy: -0.7675580846439132
Energy: -1.1334719186388182
Energy: -0.7675398109244832
Energy: -1.201239461421843
Energy: -0.9313060319725657
Energy: -1.3355840211888665
Energy: -0.9313028838898497
Energy: -1.4385281815867386
Energy: -0.3464603797582901
Energy: -1.1159982623324114
Energy: -0.34645626156635845
Energy: -1.1883717166700953
Energy: -0.4894612524685753
Energy: -1.1111570667490578
Energy: -0.48948285943267145
Energy: -1.3264614669755441
Energy: -0.8232353689721243
Energy: -1.1660079868759954
Energy: -0.8232246234782674
Energy: -1.4055788765027777
Energy: -0.597121791239232
Energy: -1.132264653423959
Energy: -0.6335303821015733
Energy: -1.1338848525154084
Energy: -0.372320690588536
Energy: -1.0045645479534564
Energy: -0.37232406491171227
Energy: -1.397146216439902
Energy: -1.1682341797259224
Energy: -1.1100625317679549
Energy: -1.1680467735596665
Energy: -1.1639892088436974
Energy: -0.7631301700521508
Energy: -0.9448068724063516
Energy: -0.7630862382470663
Energy: -1.2048597508623748
Energy: -0.6450951857342765
Energy: -1.5491093202008643
Energy: -0.6450927061921886
Energy: -1.1760448924007414
Energy: -0.8190764583400084
Energy: -1.0412893609189906
Energy: -0.7316058787658385
Energy: -2.4720613466752774
Energy: -1.0468287024022211
Energy: -1.2811348561053264
Energy: -1.0468243995055766
Energy: -1.3198349510464942
Energy: -0.35356357753481404
Energy: -1.1780317712750668
Energy: -0.3535079721037165
Energy: -1.4775935576874515
Energy: -0.7094412692092376
Energy: -1.0901672188333231
Energy: -0.7079152384885764
Energy: -1.2548482347570988
Energy: -0.395783665273744
Energy: -1.2124894191150002
Energy: -0.3957945889185641
Energy: -1.0088989227881275
Energy: -0.8966998305104527
Energy: -1.3086429503497656
Energy: -0.896708953948963
Energy: -1.0649185648735058
Energy: -0.8282914973807983
Energy: -1.1964716549585805
Energy: -0.8282976389477429

minimum gb energy = -2.714899251509025 eV
minimum distance =  2.02809841282884 Angstroms
sigma value = 9


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

Energy: -0.43159780261450925
Energy: 0.0442122289526519
Energy: -0.7403283408292889
Energy: -0.15234591056511232
Energy: -0.3984261847294176
Energy: -0.39723151985105515
Energy: -0.37962817905851837
Energy: -0.3973909880407954
Energy: -0.08545282704934662
Energy: 0.22017539190994156
Energy: -0.25580277354390785
Energy: 0.22017194359281514
Energy: -0.36331571206658125
Energy: -0.012045001708829557
Energy: -0.33000852343342124
Energy: -0.012083445714714626
Energy: -0.6458031678995562
Energy: 0.04351417799778855
Energy: -0.6242265671208025
Energy: 0.04352416010098593
Energy: -0.2064066296196399
Energy: 0.23227209919073116
Energy: -0.3492588349837823
Energy: 0.23228556077146326
Energy: -0.4741298863321782
Energy: -0.6541569579076796
Energy: -0.3810655037521497
Energy: -0.5993745938699226
Energy: -0.2113359913577558
Energy: 0.21109607729620672
Energy: -0.2696392561281197
Energy: 0.21111187462206923
Energy: -0.5032750888717524
Energy: -0.3109095581281176
Energy: -0.27689998091528617
Energy: -0.3458088662133933
Energy: -0.4274075463586886
Energy: 0.12664054492484633
Energy: -0.43917405448620245
Energy: 0.12665217987849384
Energy: -0.23674727408960994
Energy: 0.3180630875715004
Energy: -0.42723433248691406
Energy: 0.3180046212518497
Energy: -0.5094231079162883
Energy: 0.033482425346322044
Energy: -0.31357386799378545
Energy: 0.03349001972260948
Energy: -0.05078204964296921
Energy: 0.1242599425715275
Energy: -0.07904546104843348
Energy: 0.10128622015134797
Energy: -0.5831840103531013
Energy: -0.484374195044196
Energy: -0.27826536171214517
Energy: -0.6838141894491215
Energy: -0.026462446396916986
Energy: 0.22329582693823272
Energy: -0.2991760614649264
Energy: 0.22323856285342797
Energy: -0.6193558992303057
Energy: 0.016289592162260034
Energy: -0.30603441693145295
Energy: 0.01631039636164402
Energy: -0.20794750158081757
Energy: 0.24130782045272733
Energy: -0.31437493228536123
Energy: 0.2413083949031053
Energy: -0.7089901374954828
Energy: 0.12683836215083125
Energy: -0.3477187228652725
Energy: 0.1268299427792621
Energy: -0.46789808632269525
Energy: -0.36209887320385065
Energy: -0.7527680433900279
Energy: -0.3627726973484535
Energy: -0.20640203704902937
Energy: 0.21031311060854543
Energy: -0.2757241362096921
Energy: 0.21031820843043694
Energy: -0.5644483730410331
Energy: -0.6017928228192738
Energy: -0.4036700264072762
Energy: -0.60172654160731

minimum gb energy = -0.7527680433900279 eV
minimum distance =  1.98697393735407 Angstroms
sigma value = 25


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

Energy: 2.599734349029686
Energy: 1.0449827614959433
Energy: -0.6962472078336365
Energy: 1.04494690971172
Energy: 0.578637691634441
Energy: 0.7582574238356026
Energy: 0.45677774941798444
Energy: 0.7582495328045044
Energy: 0.5304746042722764
Energy: -2.4852521460118298
Energy: 0.5078659785676428
Energy: -2.4852607396637554
Energy: 0.43957706572220573
Energy: -2.101811527507948
Energy: 0.4658533392686311
Energy: -2.1018119968262194
Energy: 0.3114496674786196
Energy: 0.2554910532290621
Energy: 0.5055278655582625
Energy: 0.2879536390318358
Energy: 0.5980639592040318
Energy: -2.486366645855352
Energy: 0.6866348114292513
Energy: -2.4862154320615435
Energy: 0.4505672795966236
Energy: 0.8496482008723398
Energy: 0.5322971480092618
Energy: 0.8496856218610205
Energy: 0.28680991318764754
Energy: -2.2377745107512146
Energy: 0.38597320646684097
Energy: -2.237800823545344
Energy: 0.5255797466927552
Energy: 0.7142319438148782
Energy: 0.535888541951423
Energy: 0.7142006971990714
Energy: 0.25742563294803444
Energy: 0.7029585262132467
Energy: 0.5944531377358458
Energy: 0.7092009013526002
Energy: 0.4165443935976997
Energy: 1.1675661725748665
Energy: 0.3181217030633591
Energy: 1.1675737622463473
Energy: 0.5320922747403338
Energy: 0.11916847307138072
Energy: 0.2529708381401686
Energy: 0.11918790990653422
Energy: 0.41073785150379033
Energy: -2.654387451817242
Energy: 0.6631817494479307
Energy: -2.65464946035923
Energy: 0.5474396063997359
Energy: 0.8394378579670599
Energy: 0.3930053173822486
Energy: 0.8394369955638445
Energy: 0.3163747439277705
Energy: -2.3240574103095515
Energy: 0.3006819111405374
Energy: -2.324047167489646
Energy: 0.5379331462478952
Energy: 0.42236162389630305
Energy: 0.5613365284893872
Energy: 0.42234065116851155
Energy: 0.5661780643223097
Energy: 0.7016303814533682
Energy: 0.2318554495363983
Energy: 0.7016302045183325

minimum gb energy = -2.65464946035923 eV
minimum distance =  2.00723644400199 Angstroms
sigma value = 17


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

Energy: 0.22789894963573706
Energy: 0.07029402166296467
Energy: -1.6110194010040202
Energy: 0.0703156087452304
Energy: 1.1778456350376747
Energy: 0.20893947783043323
Energy: -0.2065627513623769
Energy: 0.20893580601449438
Energy: -0.1536488996408939
Energy: -0.12650194312103719
Energy: -0.4659925984075705
Energy: -0.12649018845120383
Energy: -0.06203264587001029
Energy: 1.4030046621146803
Energy: -0.14314544675556093
Energy: 1.4036661836725084
Energy: 0.3723593676751611
Energy: -0.04300926629872354
Energy: -0.26873878302193616
Energy: -0.042476631684391745
Energy: -0.07991768261654061
Energy: -2.9246859811332975
Energy: -0.3774024509228363
Energy: -3.029726901920348
Energy: -0.21565095436656995
Energy: 0.023216662475574645
Energy: -0.4220163387938053
Energy: 0.023212716478386665
Energy: -0.3779584695939971
Energy: 0.25001874208986863
Energy: -0.08407110693238237
Energy: 0.25010519828758443
Energy: -0.18655195153303358
Energy: 0.3128300932530106
Energy: 0.06973260614961282
Energy: 0.31281530135245633
Energy: 0.13038078808967646
Energy: 0.28947595915445923
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Energy: -0.27790379567317164
Energy: 0.3865762353715181
Energy: -0.18767016739329886
Energy: 0.38657241509102186
Energy: -0.11512879623332477
Energy: 0.06868626267012592
Energy: -0.30095035723300034
Energy: 0.06854590179740522
Energy: -0.140716398697704
Energy: 0.22119740598486823
Energy: -0.40145500813988116
Energy: 0.22127448106095976
Energy: -0.19986067845774166
Energy: 0.22456825436304007
Energy: -0.40877135504900336
Energy: 0.22457255274770846
Energy: -0.14818473379212632
Energy: 0.2826102664673903
Energy: -0.06138035963373239
Energy: 0.28260695534716535
Energy: -0.30056177830838926
Energy: 0.22950773424544454
Energy: -0.6022183018577343
Energy: 0.22950424376594658
Energy: -0.23269423303112455
Energy: -0.03578748981274079
Energy: 0.37321985849204825
Energy: -0.03578754544169019
Energy: -0.576764929212097
Energy: -0.11220286138794011
Energy: -0.23945377302656004
Energy: -0.11212935557779855
Energy: -0.04667248788584988
Energy: 0.7364386538010439
Energy: -0.46418169275970755
Energy: 0.7364386455931001
Energy: -0.49748162367360144
Energy: 0.33843479844746394
Energy: -0.3628690351440918
Energy: 0.33913601477162
Energy: -0.5448711848121623
Energy: -0.35172147079302835
Energy: -0.20828257180469428
Energy: -0.5203295903408927
Energy: -0.15416474231576888
Energy: 0.02487652329840747
Energy: 0.058520162784258214
Energy: 0.06554509108053078
Energy: -0.5442443399711995
Energy: -0.03796256574490442
Energy: -0.5207156385431165
Energy: -0.03795586633153462
Energy: -0.22047369512125858
Energy: 0.2182439925696619
Energy: 0.0013914268726770765
Energy: 0.09005672993190278
Energy: -0.34121674963693976
Energy: -0.024762130133328383
Energy: 0.022122309902802235
Energy: -0.024755101066125395
Energy: -0.3817293300671194
Energy: 0.20628982599021087
Energy: -0.4504778745647257
Energy: 0.20649034434050886
Energy: 0.0033562519159826246
Energy: 0.047778925354221714
Energy: 0.46645989225127565
Energy: 0.04777913505064812
Energy: -0.25087040627914237
Energy: 0.500872931505621
Energy: -0.2854974246655601
Energy: 0.5009472483718481
Energy: -0.13189062337658972
Energy: 0.6042067019746649
Energy: -0.39187766964537774
Energy: 0.6042168205241155
Energy: -0.1655232984421064
Energy: 0.7268193320503283
Energy: -0.5399399836679228
Energy: 0.7268315522223078

minimum gb energy = -3.029726901920348 eV
minimum distance =  2.03975863562201 Angstroms
sigma value = 53


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

Energy: -2.323587816965122
Energy: 1.7186670556091745
Energy: -0.3533966294241025
Energy: 1.7186477032566947
Energy: -2.690713898694876
Energy: 2.1283694944358706
Energy: 0.37373667051430287
Energy: 2.1283979309501904
Energy: 1.9451472926771014
Energy: 1.7835917937852264
Energy: 0.14549798026626534
Energy: 1.7836835063281147
Energy: 2.793087899794797
Energy: 1.7641421267676627
Energy: 2.0023752538974966
Energy: 1.7641217191081173
Energy: 1.4765636044627723
Energy: 2.113566854291457
Energy: -0.5057574027088528
Energy: 2.1135620033808875
Energy: -2.323582343008201
Energy: 1.718653540262289
Energy: -0.4365657604326252
Energy: 1.7186470191953958
Energy: -2.6906872645038047
Energy: 2.128371542776218
Energy: 0.3737510375105087
Energy: 2.1283844071849103
Energy: 2.011744513287035
Energy: 1.783676362661366
Energy: 0.14556083779725051
Energy: 1.7836637045452404
Energy: 2.793087899794797
Energy: 1.7641191134266956
Energy: 0.1332942023652736
Energy: 1.7641237850859097
Energy: 1.4764823547590538
Energy: 2.1135752934910514
Energy: -0.303934726672788
Energy: 2.1135728555862174
Energy: -2.3233687355692014
Energy: 1.7186173775754607
Energy: -0.8015875987320563
Energy: 1.7186900999792274
Energy: -2.712428612042167
Energy: 2.128385251634149
Energy: 2.085662955720879
Energy: 2.128376093749008
Energy: 1.9405018230012105
Energy: 1.7835959699382247
Energy: 1.942745022569148
Energy: 1.7835914685692005

minimum gb energy = -2.712428612042167 eV
minimum distance =  2.06901672979155 Angstroms
sigma value = 9


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

Energy: -0.378665240946748
Energy: -0.6647770062992461
Energy: -2.344197174746526
Energy: -0.6647731111442585
Energy: -0.5339683988156413
Energy: -0.6125538353984555
Energy: -1.0236207795708048
Energy: -0.6125341022303186
Energy: -0.5824585429001151
Energy: -0.7321627601652709
Energy: -0.7930515476021645
Energy: -0.7336709248837687
Energy: -0.38951236014788726
Energy: -0.07903350302105121
Energy: -1.0297850160255804
Energy: -0.07903561303407199
Energy: -0.5757912851381601
Energy: -0.3619671176002602
Energy: -1.7088532744271445
Energy: -0.361966758895139
Energy: -0.8409980840531864
Energy: -0.7247543241710074
Energy: -1.0700227525277446
Energy: -0.7247543054036879
Energy: -0.4570345688414754
Energy: -0.7019153141442988
Energy: -0.8966614806724514
Energy: -0.701908659702204
Energy: -0.8510438001749496
Energy: -0.3783221073023183
Energy: -0.6205248522421003
Energy: -0.37830688516585276
Energy: -1.2842405070972158
Energy: 0.14227453859517158
Energy: -1.0154470593510827
Energy: 0.14228182707363204
Energy: -0.6101178938956262
Energy: -0.581971863671976
Energy: -1.088349493082167
Energy: -0.581972029740761
Energy: -1.0305207048245677
Energy: 0.10640630935236833
Energy: -0.9214913728490318
Energy: 0.10640627237120527
Energy: -0.12023406535461102
Energy: -0.12992887760900118
Energy: -1.2077958333824172
Energy: -0.12985103374360052
Energy: -0.5342472136895204
Energy: -0.05310931816010352
Energy: -0.3191356255824434
Energy: -0.05432137222338387
Energy: -0.7790192806097107
Energy: -0.06567166899807649
Energy: -0.790950683188152
Energy: -0.06567166415057954
Energy: -1.0070883768160355
Energy: -0.5612484935416153
Energy: -0.49630872726101394
Energy: -0.5738356258118534
Energy: -0.6753171027605019
Energy: -0.04781446255702462
Energy: -0.7622177732866091
Energy: -0.04780392503696187
Energy: -0.9168803889694174
Energy: -0.09763343114697788
Energy: -0.9885070143385206
Energy: -0.0976285045924571
Energy: -0.9904500808004852
Energy: -0.6765270605027279
Energy: -0.9450029010196612
Energy: -0.6812646682408031
Energy: -1.0743751936077823
Energy: -0.4829769723545486
Energy: -1.0598880696179795
Energy: -0.4883676490982858
Energy: -0.29022749019941213
Energy: -0.4589669165862322
Energy: -0.3312536447474856
Energy: -0.4589584878781678
Energy: -0.785486630814431
Energy: -0.04427197782913552
Energy: -0.847121349875899
Energy: -0.038693198200981584
Energy: -0.4078486183563603
Energy: -0.35795960887490685
Energy: -0.2971885569293154
Energy: -0.35796863305957255
Energy: -1.0617029952418795
Energy: -0.46074300347959013
Energy: -1.1025756608489006
Energy: -0.4607429979760594
Energy: -0.9435343417632305
Energy: -0.15569464030312322
Energy: -0.7873415342663227
Energy: -0.15567812220290528
Energy: -1.1424405453374642
Energy: -0.02036522837233229
Energy: -0.09019325867976996
Energy: -0.020370719032007913
Energy: -1.0985348957993124
Energy: -0.5969147439391993
Energy: -0.6246722419366311
Energy: -0.5977827417074739
Energy: -0.551506014096623
Energy: -0.6215672342342999
Energy: -0.8865720124783623
Energy: -0.6215863065891284
Energy: -0.7513183269483389
Energy: -0.018882501960420288
Energy: -0.8332737992832459
Energy: -0.01888163471566812
Energy: -0.8732207251717784
Energy: -0.5047131460760926
Energy: -0.6889817008102476
Energy: -0.5055482834775509
Energy: -1.239929862619858
Energy: -0.11968886820888477
Energy: -0.13368151609181386
Energy: -0.11968783959823984
Energy: -0.9969997212607357
Energy: -0.1464030374658669
Energy: -0.6988467501822938
Energy: -0.1464031096559431
Energy: -1.0834256150770771
Energy: -0.3929944559702663
Energy: -1.1312853850430773
Energy: -0.3932882648245779
Energy: -1.097623668556356
Energy: -0.4104375884270647
Energy: -1.1668791436742807
Energy: -0.41043744063976095
Energy: -0.7939303594131155
Energy: -0.057568784221523964
Energy: -0.8301654215968485
Energy: -0.057568531780582216
Energy: -0.788104443921214
Energy: -0.18612931547553102
Energy: -0.4261975236052114
Energy: -0.18612938037194554

minimum gb energy = -2.344197174746526 eV
minimum distance =  2.066601757214 Angstroms
sigma value = 73


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

Energy: 0.499148521755542
Energy: 1.672159792430072
Energy: -0.11965320897202683
Energy: 1.672150040546402
Energy: 0.7952218394940789
Energy: 0.7476292282557693
Energy: 0.4257828269690008
Energy: 0.747629837061767
Energy: 0.8256525171110438
Energy: 2.0023380962282062
Energy: 0.3015781929135509
Energy: 2.0023309168750365
Energy: 0.10426520623562675
Energy: 0.9519742208515208
Energy: 0.8127162511605369
Energy: 0.9519732667992324
Energy: 0.16493714133479756
Energy: 1.252099109042904
Energy: 0.2566485541022115
Energy: 1.252451843124648
Energy: 0.8065702159021051
Energy: 0.8179190685089707
Energy: -0.04905226407361117
Energy: 0.8179161183738255
Energy: 1.2846540243494635
Energy: 0.5947271132659508
Energy: 0.4474383679469244
Energy: 0.5948320827017475
Energy: 0.16412382911832035
Energy: 0.8214891821689202
Energy: 0.6631206173483003
Energy: 0.8215763229944824
Energy: 0.5715559618966771
Energy: 0.6936527978648223
Energy: 0.32079891536755345
Energy: 0.6936350528929988
Energy: 0.48601164239348427
Energy: 1.322547036049012
Energy: 0.34276010766244497
Energy: 1.3225578686981785
Energy: 0.21044339923287522
Energy: 0.3328237026894208
Energy: 0.532095113268705
Energy: 0.33385637569043364
Energy: 1.7156590112989103
Energy: 1.1245490524471495
Energy: 0.13992631370366923
Energy: 1.1245763559942146
Energy: 0.8363248895537068
Energy: 0.6228180629775059
Energy: 0.6987318491763364
Energy: 0.6215995101504505
Energy: -0.18935055218296434
Energy: 2.1382377850512455
Energy: 0.7749985227795853
Energy: 2.138229319802381
Energy: 0.1956450284801132
Energy: 1.0713971697543831
Energy: 0.5878834558306402
Energy: 1.0713893325823713
Energy: 0.4515519972895253
Energy: 0.8265068449249692
Energy: -0.011207371414994602
Energy: 0.8244958812227726
Energy: 0.8030201175503981
Energy: 1.0336430244145167
Energy: 0.8674595042016588
Energy: 1.0336563278150936
Energy: 0.7428881178818348
Energy: 0.8697066810169305
Energy: 0.3559445393717605
Energy: 0.8697066522265442
Energy: 0.12997240724077266
Energy: 0.5677307855090228
Energy: 0.19531259900381745
Energy: 0.5677335589642243
Energy: 0.5595450296718014
Energy: 0.9881730852948373
Energy: 1.2206672328712114
Energy: 0.9880609075142993
Energy: 0.419397366221668
Energy: 0.8079301932793735
Energy: 0.816921336363794
Energy: 0.8079273568342841
Energy: 0.8067335750587322
Energy: 0.7328583195786981
Energy: 0.32350689890054257
Energy: 0.7328583185558867

minimum gb energy = -0.18935055218296434 eV
minimum distance =  2.14996424812506 Angstroms
sigma value = 7


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

Energy: 0.6329788052110155
Energy: 0.21055948174432934
Energy: -0.5587820698560942
Energy: 0.20963580135074444
Energy: 0.3632277766647789
Energy: 0.7318929062068613
Energy: 0.09405900561090008
Energy: 0.7318929060286415
Energy: -0.2983673639260214
Energy: 0.27574700239553357
Energy: 0.008090845181320177
Energy: 0.2757470454256754
Energy: -0.31956433534588774
Energy: 0.3885247986985232
Energy: 0.017450783080428623
Energy: 0.3885336595158895
Energy: -0.25677970488762003
Energy: 0.19077260271302218
Energy: -0.2664507707028926
Energy: 0.1916872267339957
Energy: -0.28858504053691436
Energy: 0.32683623816933005
Energy: -0.15678665361478233
Energy: 0.3268440711557264
Energy: 0.33185851003061556
Energy: 0.31682387526021616
Energy: -0.21588834853153194
Energy: 0.31682387554310026
Energy: -0.45408741170677747
Energy: 0.1804721128801467
Energy: 0.09556081513294079
Energy: 0.18047382813936624
Energy: -0.40498764707741575
Energy: 0.05809278916272451
Energy: -0.193439314970984
Energy: 0.05809287651764613
Energy: -0.39503703023519277
Energy: 0.316366902276279
Energy: 0.20106805760657262
Energy: 0.3163640936083354
Energy: -0.4823837363487283
Energy: 0.7560469230948942
Energy: -0.3536341676586837
Energy: 0.7560792284939644
Energy: 0.11930511100003136
Energy: 0.353072500589318
Energy: -0.29754674460911607
Energy: 0.3530678845449756
Energy: 0.15948806584562758
Energy: 0.15318741140221323
Energy: -0.09882458752751419
Energy: 0.1531873278928287
Energy: -0.05528541820564199
Energy: 0.12623929508770726
Energy: -0.2663500299464458
Energy: 0.12119393225166282
Energy: -0.4195440850350994
Energy: 0.6586189761759158
Energy: 0.2505610800026523
Energy: 0.6586214736368905
Energy: -0.41590968968764136
Energy: -0.3886210673595898
Energy: 0.2169444209644187
Energy: -0.38444560641299164
Energy: -0.4531787612702807
Energy: 0.1092114220730472
Energy: -0.2874235008347184
Energy: 0.10923719946970879
Energy: -0.240504725067052
Energy: 0.009666149265875749
Energy: -0.300052101437828
Energy: 0.009667004849227756
Energy: -0.39997386811793784
Energy: 0.34584535319639076
Energy: -0.10222454083689293
Energy: 0.3352982656697574
Energy: -0.392193073863472
Energy: 0.15447390077722747
Energy: -0.3340558069693576
Energy: 0.1544736221569484
Energy: -0.35362703753305513
Energy: 0.685438374510614
Energy: -0.040525994090742264
Energy: 0.6854430076282675
Energy: -0.5392722227084472
Energy: 0.24347685170907868
Energy: 0.3901637272232567
Energy: 0.24347683198412903
Energy: 0.2224132547993646
Energy: 0.11218475125348852
Energy: -0.7207026465388575
Energy: 0.11194974988963495
Energy: -0.061684721196423625
Energy: -0.06791356366902887
Energy: -0.08516222878842904
Energy: -0.08686280359622175
Energy: 0.13435886647387202
Energy: 0.19668806997522348
Energy: -0.1891476766208404
Energy: 0.19672085615645465
Energy: -0.32136011239165185
Energy: 0.3319072875475869
Energy: -0.33909766352149356
Energy: 0.3383655914622706
Energy: -0.3315188770268296
Energy: 0.3403915464970333
Energy: -0.19121196271947452
Energy: 0.3403793313750451
Energy: -0.2689342639881866
Energy: 0.16643159727239024
Energy: -0.2357453638189255
Energy: 0.16643185142388744
Energy: -0.14075354915782545
Energy: 0.3028187535839847
Energy: -0.35170637771524776
Energy: 0.21700600058514097
Energy: 0.5843647334732848
Energy: 0.8625161223728084
Energy: 0.07691123132118191
Energy: 0.8757506417092706
Energy: -0.21946117911273424
Energy: 0.2509275695283589
Energy: -0.4848226852866312
Energy: 0.24616637009407302

minimum gb energy = -0.7207026465388575 eV
minimum distance =  2.11499700363751 Angstroms
sigma value = 29


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

Energy: -2.4565317208360025
Energy: 2.2132997821616804
Energy: 1.6331823270530563
Energy: 2.2132997821586784
Energy: -1.8198239173421755
Energy: -2.3075072189499095
Energy: -2.2478697246139143
Energy: -2.3075256603711463
Energy: 2.006444846336203
Energy: -2.2648464053327118
Energy: -1.6861182761810316
Energy: -2.2648393142997105
Energy: -2.310095620343413
Energy: -1.7182701144726322
Energy: -2.383941499463276
Energy: -1.7182483947579839
Energy: -2.3013201401205494
Energy: -1.6336742443662169
Energy: 2.234716398880709
Energy: -1.633667421407849
Energy: 2.419620252109867
Energy: -2.3074579267204065
Energy: 2.419134234171589
Energy: -2.307217997884865
Energy: -1.5095898534622574
Energy: -1.560642911856034
Energy: -2.3610939248203993
Energy: -1.5604475207068897
Energy: -2.4570956592642728
Energy: -1.725389830075707
Energy: -2.306991447899546
Energy: -1.7238466073789074
Energy: 2.2016978682026065
Energy: -2.242593723986068
Energy: 2.344120540782172
Energy: -2.2425910515768814

minimum gb energy = -2.4570956592642728 eV
minimum distance =  2.07877855829056 Angstroms
sigma value = 5


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

Energy: 0.31505095158025065
Energy: -0.12414388480732698
Energy: -2.082621635969213
Energy: -0.12415172933410933
Energy: -0.12329629196730704
Energy: -0.11805852635022682
Energy: 2.62838799367631
Energy: -0.118051222835872
Energy: -0.3233656040389855
Energy: -0.511415929176326
Energy: -0.20307463615594887
Energy: -0.5114159338416568
Energy: -0.9146482935795165
Energy: -0.06969502404095385
Energy: -0.29104204862854255
Energy: -0.0696850507989011
Energy: -3.091246327014807
Energy: 0.04246285615693509
Energy: 0.45889525222252275
Energy: 0.04214437347482354
Energy: -0.6466012170950711
Energy: -0.12642307237873016
Energy: -0.5968227045354622
Energy: -0.1264239915733097
Energy: -0.5180754874535527
Energy: 0.1827708555799305
Energy: -0.5422844561379724
Energy: 0.18277065704192008
Energy: -0.6457172122583746
Energy: -0.2593437359779814
Energy: 2.7667540631549197
Energy: -0.25934373730583266
Energy: -0.4138764723648957
Energy: 0.11525017296005136
Energy: -0.7633237007913699
Energy: 0.11525017448268626
Energy: -0.4289768387724174
Energy: 0.0014718463900009189
Energy: -0.913209094390555
Energy: 0.0014712783286101017
Energy: -0.7621287119141892
Energy: 0.00582675094568201
Energy: -0.831862348886823
Energy: 0.005634688643803948
Energy: -0.7516467925256193
Energy: 0.15065701777038115
Energy: -0.21508204468586284
Energy: 0.15065701877444
Energy: -0.3016602368824108
Energy: -0.3481866229134672
Energy: -0.593713448032852
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Energy: -0.2088362031245337
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Energy: -0.3149230509996474
Energy: -0.7029346327748667
Energy: -0.31492289550564745
Energy: -0.3764581749691432
Energy: 0.02022243703325236
Energy: -0.6748706714805585
Energy: 0.020222362825243954
Energy: -0.15463580426816634
Energy: 0.2729626609271564
Energy: -0.44906613959308916
Energy: 0.2587264655080045
Energy: 0.39473198574260576
Energy: -0.12459467010235677
Energy: -0.5045303562057248
Energy: -0.13420513403490436
Energy: 0.1696914653262579
Energy: 0.36383484237074937
Energy: -0.659894257402983
Energy: 0.36311982469639337
Energy: 0.25897209893373907
Energy: -0.03378122297268649
Energy: -0.44066777989537964
Energy: -0.03378121280102946
Energy: 2.6598605679960223
Energy: 0.06851278247874543
Energy: -0.4073446748999045
Energy: 0.0685127926745015
Energy: -3.13665379486201
Energy: 0.15177218843178805
Energy: -0.29458531871006466
Energy: 0.15177109140180095
Energy: 2.705174779316291
Energy: -0.22672841649124129
Energy: -0.825445585120973
Energy: -0.22676406063248183
Energy: -0.38200532215134697
Energy: 0.10974967732588095
Energy: -0.571740971881502
Energy: 0.10974967588556733
Energy: -0.3884979102259927
Energy: -0.08310700763347316
Energy: 2.753473705463763
Energy: -0.08311952045141074
Energy: -0.30081429991131253
Energy: -0.26643256139053745
Energy: -0.15953188015035596
Energy: -0.26283463983645866
Energy: -0.7273691413428223
Energy: -0.25129322115686076
Energy: -0.3841303861245725
Energy: -0.2513019542590969
Energy: -1.2471545794279801
Energy: -0.32095584875374067
Energy: -0.11750141802131206
Energy: -0.32094295549046786
Energy: -0.6475159996297707
Energy: -0.09916376512487342
Energy: -0.04340970804411276
Energy: -0.0991642945765494
Energy: -0.3743996298425281
Energy: -0.09538773856026475
Energy: -0.3816898491726007
Energy: -0.09537788231351756
Energy: -0.7780460232055134
Energy: -0.6172909121056726
Energy: -0.22018310316067657
Energy: -0.6173014642503287
Energy: -0.20835115353465536
Energy: 0.39333377247347134
Energy: -0.6801864135656271
Energy: 0.393422912727258
Energy: -0.20481075758219103
Energy: -0.4267430006025561
Energy: -0.32609909186335584
Energy: -0.4271356986195269

minimum gb energy = -3.13665379486201 eV
minimum distance =  2.19781335396817 Angstroms
sigma value = 1


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

Energy: 1.5716013601785044
Energy: 0.13788337785340116
Energy: -0.4788776009868495
Energy: 0.1381708809249884
Energy: 0.41598881908400853
Energy: 0.5880570427680354
Energy: -1.7670268236108129
Energy: 0.5880543975600724
Energy: 0.030190973532212496
Energy: 0.9500981870927068
Energy: 2.4666168392167886
Energy: 0.9500957842436935
Energy: 2.3498499926828122
Energy: 0.13175349912735837
Energy: 1.2093326633575585
Energy: 0.13168585222044
Energy: 0.7816706421791684
Energy: 1.0630361229927991
Energy: 0.23228070013678095
Energy: 1.0630337884103347
Energy: 0.4381794520960836
Energy: 0.36720952025270714
Energy: 0.40222941517341887
Energy: 0.36718193347668276
Energy: -0.16491199573026896
Energy: 0.8632499261089304
Energy: 0.19946609083007052
Energy: 0.8632503074809674
Energy: 0.08905869515120103
Energy: 1.2219750585815992
Energy: 0.7810291104797658
Energy: 1.2218857838208512
Energy: 0.01426257789123755
Energy: 1.139232913151774
Energy: -0.07913465592624663
Energy: 1.1392403840639538
Energy: 0.10808452082389199
Energy: 0.6012222362187174
Energy: -0.27229380923553836
Energy: 0.6012643411227229
Energy: 0.09560329203689812
Energy: 0.5093992421394626
Energy: -0.20268663683857324
Energy: 0.509407443211961
Energy: -0.032355981064199985
Energy: 1.4718209177389243
Energy: 0.09146954389532125
Energy: 1.4720293800160766
Energy: 2.3555224902265204
Energy: 1.5845187383358477
Energy: 0.6624931374825942
Energy: 1.5893830335386636
Energy: 2.2791795005107853
Energy: 1.507173358181187
Energy: 0.24045241771615466
Energy: 1.5071733734287474
Energy: 0.17787882556139256
Energy: 1.298732341378835
Energy: 1.3134146768375443
Energy: 1.298718819604946
Energy: -0.17057959521835847
Energy: 0.6004484421797649
Energy: 0.6203339641216135
Energy: 0.6004484418029344
Energy: 0.4887813147600648
Energy: 1.9868317692411726
Energy: 1.2873024376022006
Energy: 1.9868317639387756
Energy: 1.5716013920483276
Energy: 0.13791738956194496
Energy: 0.2021843898510513
Energy: 0.13823686255617318
Energy: 0.4159872554236318
Energy: 0.5880576599368371
Energy: 1.189696526318923
Energy: 0.5880599849384379
Energy: 0.03019098965969265
Energy: 0.9501029024617788
Energy: 2.466623189663894
Energy: 0.9500921563165028
Energy: 2.3498499926817678
Energy: 0.1317222047355352
Energy: 1.2093326329459302
Energy: 0.1317485096745685
Energy: 0.7817281596409357
Energy: 1.0630322996392583
Energy: 0.23228079104187455
Energy: 1.0630333925161561
Energy: 0.4281331952479257
Energy: 0.3671819593677222
Energy: 0.4022282815117783
Energy: 0.36718867683588424
Energy: -0.16491402501051708
Energy: 0.8632502959628372
Energy: 0.4382216961670128
Energy: 0.8632502281952484

minimum gb energy = -1.7670268236108129 eV
minimum distance =  2.18508521277814 Angstroms
sigma value = 17


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

Energy: -0.35456295679402755
Energy: -0.46416098561271246
Energy: -2.3148449126980672
Energy: -0.46416098546174117
Energy: -0.9176070593552734
Energy: -0.7823750482229329
Energy: -1.3619443125201087
Energy: -0.7823750489268008
Energy: -1.0162371788610314
Energy: -0.4284368049441331
Energy: -0.34123453258363534
Energy: -0.42843680498802217
Energy: -1.6973001638220795
Energy: -1.2439439594636694
Energy: -1.08963759597772
Energy: -1.2439439661343954
Energy: -1.4325406140538328
Energy: -0.5095063059795262
Energy: -2.024010535757103
Energy: -0.5095061991306764
Energy: -1.727567566344808
Energy: -0.6796060420195968
Energy: -0.876805903893352
Energy: -0.6796060416215441
Energy: -0.9401130062733222
Energy: -1.2704887908908618
Energy: -1.2693466181945294
Energy: -1.2704880769432183
Energy: -1.5615276448514996
Energy: -0.7084743208984934
Energy: -1.5435609416261329
Energy: -0.7084743246519466
Energy: -1.4173374731460302
Energy: -0.811096386998047
Energy: -0.8417372533525537
Energy: -0.8110963876806156
Energy: -1.2104175453254447
Energy: -0.681901893905853
Energy: -1.0719840399103544
Energy: -0.6819018947890324
Energy: -1.107427211693842
Energy: -1.2045169786641243
Energy: 2.7293611549483954
Energy: -1.2045170293199006
Energy: -1.0599987193177591
Energy: -0.6168684606928528
Energy: 2.7079947449878605
Energy: -0.6168684618676478
Energy: -2.0568116339410905
Energy: -0.42205802072355053
Energy: -0.8379458922153091
Energy: -0.4220580194274738
Energy: 2.642916059214935
Energy: -0.34851500074344727
Energy: -0.9367103860367555
Energy: -0.34851500079308645
Energy: 2.743125173221053
Energy: -0.9772476613674616
Energy: -0.6666865021170548
Energy: -0.9772476597468521
Energy: -1.239407789676741
Energy: -1.2145532041395513
Energy: -0.5635982310550963
Energy: -1.2145531768959466
Energy: -1.068334816471188
Energy: -1.185212293850077
Energy: -1.3579023302238138
Energy: -1.1852122934036176
Energy: -0.7256033986682525
Energy: -0.6951612701124343
Energy: -1.77064722646648
Energy: -0.6951612705653484
Energy: -0.8194287254497422
Energy: -0.9716092126215148
Energy: 2.7601823752023407
Energy: -0.9716060889208673
Energy: -0.7563232688164268
Energy: -0.5241993760042192
Energy: -1.6722852061096185
Energy: -0.524199376848086
Energy: -0.7117840382910345
Energy: -1.0252702704129297
Energy: -0.9808240880496415
Energy: -1.0252702696516776
Energy: -1.1357379619447712
Energy: -0.784603128264927
Energy: -0.7106264407632567
Energy: -0.7846032774318057
Energy: -1.3239343948473894
Energy: -1.138976033411971
Energy: -1.1680429991752574
Energy: -1.138837969961757
Energy: 2.746133497610972
Energy: -0.9059294266389484
Energy: -0.9033125746435948
Energy: -0.9059294205817303
Energy: -1.606467648452819
Energy: -0.5907766280740929
Energy: -0.8537166600715309
Energy: -0.5907766281005554
Energy: -0.41116162047333626
Energy: -0.48978443496213403
Energy: -1.1595938311829006
Energy: -0.48978443495961105
Energy: -0.7593298034329279
Energy: 0.3112703792442007
Energy: -1.118127012007713
Energy: 0.31127037901970933
Energy: -0.6745806089944427
Energy: -0.28320053084075714
Energy: 2.741139026515628
Energy: -0.28320052925629174
Energy: -0.8619219652296246
Energy: -0.41664064756611524
Energy: -1.4396201122055707
Energy: -0.4166406480680817
Energy: -0.8427458071312984
Energy: -0.8506800654294541
Energy: -0.8906933610658948
Energy: -0.8506800346478518
Energy: -1.607842749382903
Energy: -0.4984324925298141
Energy: -1.1953468330696178
Energy: -0.4984325005785861
Energy: 2.7399218221861354
Energy: -0.1341698517341546
Energy: -1.143904902177565
Energy: -0.13416985168058412
Energy: 2.7869980919587864
Energy: -0.638350972223206
Energy: -0.777483789507452
Energy: -0.6383509685284867
Energy: -1.632962056658725
Energy: -0.40531323239816774
Energy: -0.9517377359063423
Energy: -0.40531323094337457
Energy: -1.445129519221116
Energy: -0.8652915942500491
Energy: -1.2251881289551592
Energy: -0.8642189551715859
Energy: -1.2574802485104593
Energy: 0.7786502799772129
Energy: -0.9738635393445353
Energy: 0.7786503053241413
Energy: -0.8652747400391272
Energy: -0.6665760148231155
Energy: -1.8041833250091548
Energy: -0.6665760137625024
Energy: -0.6516975447656658
Energy: -0.7134103413774123
Energy: -0.5753986316994409
Energy: -0.7134017037489916

minimum gb energy = -2.3148449126980672 eV
minimum distance =  2.14013917833276 Angstroms
sigma value = 89


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

Energy: 1.934352068719061
Energy: 1.9298733822725724
Energy: -1.773298712492821
Energy: 1.9295879716139943
Energy: 1.7023873217599255
Energy: 1.4641600044919558
Energy: 2.0840399554078153
Energy: 1.4641273441594025
Energy: 2.0498478722432285
Energy: -1.8447263327203398
Energy: 1.493491927513665
Energy: -1.824002473950684
Energy: 1.5168648885847642
Energy: 1.94050759295786
Energy: 1.5073934901687815
Energy: 1.9404973917784671
Energy: 1.5363056093624003
Energy: 2.128131622212048
Energy: 1.3340930708062058
Energy: 2.127984121341212
Energy: 2.081316729991379
Energy: 1.441607979574865
Energy: 1.9647597883841685
Energy: 1.4416068273199765
Energy: 2.1034220678822435
Energy: 1.3589485676612258
Energy: 2.006766606830583
Energy: 1.3590144419515986
Energy: 1.1808687198726004
Energy: 1.0219838462729054
Energy: 2.043364214264163
Energy: 1.019745176000256
Energy: 1.9916941527063083
Energy: 1.7077474538376365
Energy: -0.03883746885603896
Energy: 1.7077446827302405
Energy: 1.0268885648169073
Energy: 2.106005525693739
Energy: 1.801092649505997
Energy: 2.1060015985739393
Energy: 1.6392850904868008
Energy: 0.9402855055684549
Energy: 2.091858070860309
Energy: 0.940239629463927
Energy: 2.003467035319447
Energy: -1.913945920948599
Energy: 2.1056519720919873
Energy: -1.9139493094057547
Energy: 2.0294882121333426
Energy: 1.6690009079348354
Energy: 1.9903614158959582
Energy: 1.668688737581028
Energy: 1.8392051108792242
Energy: 2.1000062545020746
Energy: 2.0566071178839715
Energy: 2.0901968524609362
Energy: 1.3547339661386875
Energy: 2.2207387648502483
Energy: 2.032939467066434
Energy: 2.2207387648468715

minimum gb energy = -1.9139493094057547 eV
minimum distance =  2.1632127324688 Angstroms
sigma value = 13


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

Energy: -0.5123864352695919
Energy: 2.297752330845309
Energy: -1.524293934509308
Energy: 2.29775233150822
Energy: -1.0220693046491862
Energy: 2.5213022925459394
Energy: -1.453128364242268
Energy: 2.5213022925487705
Energy: -0.9634269499090278
Energy: -0.7398923925167475
Energy: -1.9093978621952894
Energy: -0.7399337872677139
Energy: -0.8172303747222319
Energy: 2.487221922369603
Energy: -1.174847562310217
Energy: 2.4872219223731413
Energy: -0.8627907833756131
Energy: 2.326159274918105
Energy: -0.8417858518010178
Energy: 2.3261592749265985
Energy: -1.4436630656687188
Energy: 2.2471726630821873
Energy: -1.5772352486936776
Energy: 2.2473340513045126
Energy: -0.8817326941165513
Energy: 0.11737761715842303
Energy: -0.7304897317335175
Energy: 0.11737758938783667
Energy: -1.5755863229013338
Energy: 2.5341679102552606
Energy: -1.393636097644294
Energy: 2.533923024880003
Energy: -0.9554443921795049
Energy: -1.0363856382302903
Energy: -0.5042979751897022
Energy: -1.0360804042914349
Energy: -0.827825819323373
Energy: 2.508514360718462
Energy: -1.297865728517437
Energy: 2.5085143607177542
Energy: -1.137087353771355
Energy: -0.1472234330551852
Energy: -1.6259747960888449
Energy: -0.14717085283357056
Energy: -0.5153736370940888
Energy: 2.1185922287354737
Energy: -1.3555680270235835
Energy: 2.118592228800529
Energy: -0.904057213359753
Energy: 2.2245311123474067
Energy: -1.4461795586740107
Energy: 2.2245311123842137
Energy: 0.435341419765759
Energy: 0.09093584970315002
Energy: -1.4251809358460321
Energy: 0.09012378483359249
Energy: -0.6852524319558932
Energy: -1.206494964828897
Energy: -1.5816459509885592
Energy: -1.2064947893560742
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Energy: -1.025480302382272
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Energy: -1.0255617557213954
Energy: -1.4276760047535648
Energy: -0.8034279813010141
Energy: -0.7259005759942142
Energy: -0.8034383224427518
Energy: -1.237059630994443
Energy: -0.7948833409802043
Energy: -0.6206496270137181
Energy: -0.7948833852229946
Energy: -1.1930200333540253
Energy: -0.9725886411781648
Energy: -0.6061909939411761
Energy: -0.9726274206163198
Energy: 1.331695622515461
Energy: -0.7775413134936477
Energy: -0.7186248192974659
Energy: -0.7775392950992852
Energy: -1.3388557964462968
Energy: -1.0268552792881203
Energy: -1.4809306189974227
Energy: -1.0268552432269615
Energy: -1.2247240692809271
Energy: -0.5242835489278382
Energy: -0.7805138492708563
Energy: -0.5242835489292539
Energy: -0.6103902132073465
Energy: -1.2079048274049147
Energy: -2.118739588849661
Energy: -1.2079055686423201
Energy: 0.23574682445281203
Energy: 0.06870552341197406
Energy: -1.088600306963454
Energy: 0.06870599148119515
Energy: -0.8515922915066938
Energy: -0.18463713173269677
Energy: -1.328778987693833
Energy: 2.1822768453335373
Energy: -0.5178652695904259
Energy: 0.05085915606483022
Energy: 2.108590731085975
Energy: 0.05079918460503657
Energy: -1.053338154762042
Energy: -0.6519455588730567
Energy: -1.4386537822607894
Energy: -0.6518961559541935
Energy: -1.1317655974925855
Energy: 2.518765642130585
Energy: -1.2625611242319479
Energy: 2.518765642130585
Energy: -0.9505964608683304
Energy: 0.19252896473565703
Energy: -0.8825100509837948
Energy: 0.19252900905347695
Energy: -1.4258622445230233
Energy: -0.3924016416079244
Energy: -0.7522704449097738
Energy: -0.3924020432856442
Energy: -0.8346397266238011
Energy: 0.11862268396027104
Energy: 0.45781196303652716
Energy: 0.11862267799168949
Energy: -1.1960829373577762
Energy: -0.486553082138986
Energy: -1.5306110754690503
Energy: -0.48655308403795433
Energy: 2.19629299335733
Energy: -0.7978357583996528
Energy: -0.62676491318136
Energy: -0.797836493302016
Energy: -0.8705645088625777
Energy: 2.4818736864837865
Energy: -1.2820521720258446
Energy: 2.4818736864880337

minimum gb energy = -2.118739588849661 eV
minimum distance =  2.20055171050609 Angstroms
sigma value = 37


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

Energy: 1.2337661924149126
Energy: 0.7124995788029964
Energy: -0.27669652454725635
Energy: 0.7124986817171494
Energy: 0.7338419359286585
Energy: 1.2798614914442463
Energy: 1.1302923008982153
Energy: 1.279859350489213
Energy: 0.16851303641484172
Energy: 2.258896740004216
Energy: 1.273691694780134
Energy: 2.254282658730235
Energy: 0.5519150976958859
Energy: 1.4108294814998714
Energy: 0.6032044111775307
Energy: 1.400946946083026
Energy: 0.6783678738414587
Energy: 1.5564577439135645
Energy: 1.3290660952616808
Energy: 1.2806317521994248
Energy: 0.42833051999606886
Energy: 1.0350454473913129
Energy: 0.5293048669779626
Energy: 1.0375713367505777
Energy: 0.8205002229900115
Energy: -1.1377315388065519
Energy: 0.6046502214768829
Energy: -1.1823435664043997
Energy: 0.8083147777058896
Energy: 0.5814889511506938
Energy: 1.2196022049791975
Energy: 0.5814944862589367
Energy: -0.005479110535210655
Energy: 1.2868810276462945
Energy: 0.8144950717479496
Energy: 1.2868884193285222
Energy: 1.5200148714107529
Energy: 1.6829491789990518
Energy: 0.6065136052901767
Energy: 1.6829491612990302
Energy: 0.8925506185973752
Energy: 1.9343994624595549
Energy: 0.5858204220472423
Energy: 1.9316375439656979
Energy: 0.8342866441871323
Energy: 1.4854320809038395
Energy: 0.4615014916932294
Energy: 1.4854218097274186
Energy: 0.7669623987447177
Energy: 1.3416792406680995
Energy: 1.0893825061541396
Energy: 1.3416791139634061
Energy: 0.8210622718439016
Energy: 2.352620095085884
Energy: 0.8831177418409252
Energy: 2.3636101091163146
Energy: 0.9815565733737656
Energy: 0.16900843869176058
Energy: 0.5166130571498654
Energy: 0.16897717540476065
Energy: 1.2548615718188028
Energy: 1.8231365443892853
Energy: 1.1677871888303097
Energy: 1.823050769272863
Energy: 0.6638142078484656
Energy: 1.666200735866186
Energy: -0.4658806247527248
Energy: 1.6661093327325147
Energy: 0.682077235205354
Energy: 2.327268643971553
Energy: 0.9075638432258578
Energy: -0.7195837179534099
Energy: 0.5074640221405013
Energy: 1.3379590623643667
Energy: 0.4690453144076246
Energy: 1.376864837221414
Energy: 0.8080400830412029
Energy: 1.2488327732459281
Energy: 0.6315619203613583
Energy: 1.2462890072802706

minimum gb energy = -1.1823435664043997 eV
minimum distance =  2.21049139311134 Angstroms
sigma value = 25


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

Energy: -0.19465553271556285
Energy: -0.8032097295937186
Energy: -1.3350385326193497
Energy: -0.8032003463302949
Energy: -0.3186944349079951
Energy: 0.13301249538808083
Energy: 0.05044467581544472
Energy: 0.13301250355582667
Energy: -0.11093602947264311
Energy: -0.5431619382076305
Energy: -0.2516671611105774
Energy: -0.5430885498517637
Energy: 0.0005690933818267821
Energy: 1.6455350492558949
Energy: 0.04720919244218692
Energy: 1.6455569800073835
Energy: 0.22330019115065314
Energy: 1.6495205977547294
Energy: -0.0703829808137023
Energy: 1.6495144416008727
Energy: -0.6696298912603275
Energy: -0.25111310703427303
Energy: 0.28178892290381696
Energy: -0.2511044760630241
Energy: 0.10269673598970852
Energy: 0.006632243710009043
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Energy: -0.4988388746051806
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Energy: 0.3288334675887899
Energy: 1.5860667391265646
Energy: 0.07431846964019227
Energy: 0.624657555839556
Energy: 0.8686721713532835
Energy: 0.6246586746034904
Energy: -0.3081190308968117
Energy: 0.012932069610528922
Energy: 0.7352244883784956
Energy: 0.012932090909593996
Energy: 0.09991410916792476
Energy: 0.019832262639835525
Energy: 0.9820721638293651
Energy: 0.019832286941604677
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Energy: 0.6885904757369259
Energy: -0.4383952387726969
Energy: 0.6892056551233144
Energy: 0.04689588971765138
Energy: 1.4509103293096275
Energy: -0.2609327775167619
Energy: 1.4509103472210763
Energy: 0.31515318627104094
Energy: 0.00017867788513882245
Energy: -0.6963818700633121
Energy: 0.00017870103675318643
Energy: -0.3661000842930561
Energy: -0.6278075825040279
Energy: 0.06445223766461172
Energy: -0.6278259703259972
Energy: 0.5425153939352887
Energy: 0.8061174971051915
Energy: 0.07864508408844738
Energy: 0.8061188977006619
Energy: -0.49711875192401694
Energy: 0.9292400695033388
Energy: -0.5904656024536715
Energy: 0.9293648643070467
Energy: 0.8153385146988386
Energy: 0.6768670653104707
Energy: 0.4258841124506658
Energy: 0.679375138899852
Energy: -0.11249297406592754
Energy: 0.17180821049127099
Energy: -0.35768057558052124
Energy: 0.1718082470412874
Energy: 0.08520980519651827
Energy: 0.07329903210308127
Energy: 0.08961649866607929
Energy: 0.07329903174380108
Energy: 0.21515815618570913
Energy: 0.6530146449144926
Energy: -0.65234338617776
Energy: 0.6447566226138723
Energy: 0.3029172528947905
Energy: 0.9769300106092879
Energy: -0.046324927022129335
Energy: 0.6852090652696203
Energy: -0.2816786735225785
Energy: 0.004328925518773034
Energy: 0.3059803809060142
Energy: 0.004324363107290843
Energy: 0.13068033865512338
Energy: 1.1536188017968454
Energy: -0.4748533349733407
Energy: 1.1536188048802922
Energy: 0.025905437136729225
Energy: 0.9519807428184467
Energy: 0.4954334215694549
Energy: 0.9519633735269872
Energy: -0.3011360690624609
Energy: 1.2674019391647855
Energy: 0.2538435418460123
Energy: 1.2674019390145814

minimum gb energy = -1.3350385326193497 eV
minimum distance =  2.1769357991443 Angstroms
sigma value = 41


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

Energy: 0.06442333930787937
Energy: -0.18382578011697265
Energy: -2.3038634128419
Energy: -0.1838146215656815
Energy: 0.1839355146594308
Energy: 0.05856973733662374
Energy: -0.895520789057146
Energy: 0.058569698591634294
Energy: -0.276405333399761
Energy: -0.40755870244883363
Energy: -0.5063327067238523
Energy: -0.40755870251120246
Energy: 0.10288516993675456
Energy: -0.6144929634705129
Energy: -0.8983114900012031
Energy: -0.6144926165243373
Energy: -1.0676965191235679
Energy: 0.20493035232442006
Energy: -0.44823906138620856
Energy: 0.20493035229401527
Energy: -0.2025375817708528
Energy: -0.13973775625980617
Energy: -0.5680213394030956
Energy: -0.1397377562527897
Energy: -0.838371990108882
Energy: -0.15210643544955516
Energy: -0.40495908196213515
Energy: -0.15210643454875117
Energy: -0.8841047838434701
Energy: 0.03524428552307012
Energy: -0.9584455330526404
Energy: 0.035244285385929636
Energy: -1.0299482961727098
Energy: -0.7236795202561915
Energy: -0.8860392956299877
Energy: -0.723678339403314
Energy: -0.7953632594049144
Energy: -0.19883317605701362
Energy: -0.304651781099015
Energy: -0.19883317605545442
Energy: -0.8113732954837323
Energy: -0.5763456756458631
Energy: 0.13231655954677363
Energy: -0.5763456693166343
Energy: -0.7942161106964537
Energy: -0.49664106245172784
Energy: 0.10971171229563856
Energy: -0.4966377365704711
Energy: -1.02021954325062
Energy: -0.7506587488888342
Energy: 0.5958924582189528
Energy: -0.7506590184362452
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Energy: -0.6264722515887043
Energy: -0.7385369326115574
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Energy: -0.6219101443814836
Energy: -0.020249942168235724
Energy: -0.6219101277286586
Energy: -0.775291081742664
Energy: -0.19868880156650937
Energy: -1.1512012470973936
Energy: -0.19869130311198238
Energy: -0.9329918540859568
Energy: -0.6843755910871977
Energy: -0.7547755238901762
Energy: -0.684361854546904
Energy: -0.8746725194127786
Energy: -0.7553317851084849
Energy: -1.0361058356363997
Energy: -0.755331770867419
Energy: -0.24740788184269918
Energy: -0.6558876646920443
Energy: -0.9061039608395195
Energy: -0.65589306196744
Energy: -0.3882903989705559
Energy: -0.7058815191778766
Energy: -1.2120003000264923
Energy: -0.7058802071016022
Energy: 0.027628794231641673
Energy: -0.9414957789693551
Energy: -1.1830920792498254
Energy: -0.9414899591326252
Energy: 0.17029128495106993
Energy: -0.26875268310576395
Energy: -0.9708175250336389
Energy: -0.2687526878966803
Energy: 0.09353055588341938
Energy: -0.5529752028854906
Energy: -0.9148422984844243
Energy: -0.5529751916048168
Energy: 0.5684447270597811
Energy: -0.7238464786748579
Energy: -1.1481077978313687
Energy: -0.7238465756682705
Energy: -0.5572884641572384
Energy: -0.7625552358508126
Energy: -0.9648594674430733
Energy: -0.7625551961184824
Energy: -0.06536841099584638
Energy: -0.2803971541268133
Energy: -0.8924748246497929
Energy: -0.28039715379795954
Energy: -1.140717346228616
Energy: -0.6010252928943975
Energy: -0.32735972717000467
Energy: -0.6010252954153021
Energy: -0.7685871887040285
Energy: -0.403221305518748
Energy: -1.0632194461998519
Energy: -0.4032106905344768
Energy: -1.1054840718597212
Energy: -0.82145669086367
Energy: -0.7008653009350371
Energy: -0.8214592881129389
Energy: -1.2669008757576912
Energy: -0.10427285037026014
Energy: -1.1048988426991622
Energy: -0.10427285842937273
Energy: -1.1319192261103792
Energy: -0.7945588037553765
Energy: 0.25402936980345675
Energy: -0.7945597446067172
Energy: -1.0266676700833617
Energy: -0.9393539309954356
Energy: -0.3259889272202393
Energy: -0.9396720311674118

minimum gb energy = -2.3038634128419 eV
minimum distance =  2.27407275552443 Angstroms
sigma value = 15


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

Energy: 0.564452528384047
Energy: -1.163803752895775
Energy: -2.1276689513868554
Energy: -1.163803763831088
Energy: -0.17618657283884087
Energy: -1.8830291509157426
Energy: -1.216179464329024
Energy: -1.8830282401531875
Energy: -1.215309980937715
Energy: -0.7641802511161753
Energy: -0.6915341495896515
Energy: -0.7641802510072628
Energy: -0.4569378688790799
Energy: -1.4321867636528145
Energy: -1.7214079379625546
Energy: -1.4321867640805992
Energy: -1.9269835844257592
Energy: -1.5543270478266709
Energy: -0.9593499748541868
Energy: -1.554326874181158
Energy: -0.8724718064246464
Energy: -1.4689781255598322
Energy: -1.2412508890263707
Energy: -1.4689781257578438
Energy: -0.8101160663467712
Energy: -0.6015591794236199
Energy: -0.7986818855009014
Energy: -0.6015591793721055
Energy: -1.1480541584029302
Energy: -1.3990825181918747
Energy: -0.40926988602780145
Energy: -1.3990825187582914
Energy: -1.732381607764186
Energy: -0.23011513175415294
Energy: -0.6699278464111691
Energy: -0.23011513175217163
Energy: -1.4418090017308507
Energy: -1.7844798247860427
Energy: -1.7587999676060775
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Energy: -2.014990870800971
Energy: -0.8541977122338695
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Energy: -1.5952869347561762
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Energy: 0.3569084181334209
Energy: -0.21675782797775822
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Energy: -2.254097218780296
Energy: 0.28219107896482515
Energy: -2.254100787893561
Energy: -1.1010381607200406
Energy: -1.9560718988354489
Energy: -0.22714255996036334
Energy: -1.9560718865389104
Energy: -0.6433108267849489
Energy: -0.8271172018772983
Energy: -1.402835304694418
Energy: -0.8271171701678081
Energy: -1.5679775131119063
Energy: -1.9561319053574535
Energy: -0.20913935329800945
Energy: -1.9561317089719361
Energy: -0.9259446111275856
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Energy: -2.2813692405560824
Energy: -0.8003155122608306
Energy: -1.5163733494032723
Energy: -0.6543485989417952
Energy: -1.5163733525350152
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Energy: -1.1939346577589076
Energy: -1.364950458562094
Energy: -1.1940652847351658
Energy: -1.1443198663751861
Energy: -1.350389553838684
Energy: -0.5014797368480659
Energy: -1.350389391236136
Energy: -1.0619955603850677
Energy: -1.911155836600045
Energy: -1.6161836020945195
Energy: -1.9111558893767069
Energy: -0.9125806242265126
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Energy: -0.9555095201327491
Energy: -2.090522449927198
Energy: -0.6599769639970078
Energy: -1.593411107773454
Energy: -1.470880174461076
Energy: -1.5934114235457366
Energy: -0.6299331196680739
Energy: -1.709451565119024
Energy: -1.0145173743831506
Energy: -1.7094516113919807
Energy: -0.22950738334791906
Energy: -1.9588980135746121
Energy: -1.702729868018421
Energy: -1.9588988651425363
Energy: -0.22779937670138847
Energy: -2.3183245785790905
Energy: -1.17541716043021
Energy: -2.31832457860815
Energy: -0.24711541189479347
Energy: -1.5407663071274957
Energy: -0.9948281542918662
Energy: -1.5407663159516247
Energy: -1.505042660978977
Energy: -1.6823952301968024
Energy: -1.434758881230209
Energy: -1.682395243313246
Energy: -0.5387405997511691
Energy: -1.9809452805085594
Energy: -1.7372553472100738
Energy: -1.9809452826863878
Energy: -1.784421655213227
Energy: -2.251115121725101
Energy: -0.8558875835373424
Energy: -2.2511153300777176
Energy: -0.7658959625988123
Energy: -1.6490147793312189
Energy: -0.5974419157326026
Energy: -1.6490147797101307
Energy: -1.7138209335498655
Energy: -1.681104357077106
Energy: -0.7296865389017263
Energy: -1.681104532537326
Energy: -1.4565828415228517
Energy: -1.2235340846769238
Energy: -1.367965784505561
Energy: -1.2235342465262709
Energy: -1.893218335483881
Energy: -2.242214016762671
Energy: -1.2765213650967242
Energy: -2.242213999720996
Energy: -0.9403577748357366
Energy: -1.9753854694496429
Energy: -0.7293119893855688
Energy: -1.9753855047060525
Energy: -1.5056483311728157
Energy: -1.6590290937949699
Energy: 0.23911786723883396
Energy: -1.6590331479162175

minimum gb energy = -2.31832457860815 eV
minimum distance =  2.26298712422289 Angstroms
sigma value = 85


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

Energy: 0.3093439211771644
Energy: 0.09084856955502699
Energy: -0.6761234261580708
Energy: 0.09084856153707459
Energy: 1.2854070064918994
Energy: -0.5959401506821628
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Energy: -1.649041158541922
Energy: -0.9272257311210823
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Energy: -0.07127459188553555
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Energy: -0.39739255831981213
Energy: -0.11548624451284584
Energy: -0.4150118265468415
Energy: -0.27060099093332535
Energy: 0.7312264125857086
Energy: -0.2706009249428422
Energy: 0.405131336970122
Energy: 1.5530073769110766
Energy: -0.3641399128826668
Energy: 1.5530073769082124
Energy: -0.4988872803995558
Energy: 1.6553658298574174
Energy: 1.1450173423217727
Energy: 1.6553658298568448
Energy: -0.01558733256409955
Energy: -0.6637866681307946
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Energy: -0.53862284474319
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Energy: -0.046359359623379566
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Energy: 0.023163149062094754
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Energy: -0.261682509262886
Energy: 1.5955134142171064
Energy: 1.1571332819552729
Energy: 1.703528560422614
Energy: -0.6606323852013917
Energy: 1.7035285604512542
Energy: 0.5561790895866314
Energy: 0.026466776520706208
Energy: -0.15605857407286025
Energy: 0.026492497212364137
Energy: 1.4512010792201646
Energy: 0.09861473430076022
Energy: -0.12516052090196883
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Energy: 0.18882761629292685
Energy: -0.10298700811149009
Energy: -0.43783844141580264
Energy: -0.10298760482849702
Energy: 1.036044247350459
Energy: -0.0973608559284127
Energy: -0.6080251137767972
Energy: -0.09736086607908231
Energy: -0.3612946393059932
Energy: -0.10258483174722316
Energy: 0.010102638837908125
Energy: -0.10258482340293087
Energy: 1.0642500011759308
Energy: 0.13118673594778918
Energy: -0.5161198036105299
Energy: 0.1311867378761209
Energy: -0.4060927092665512
Energy: -0.08078111139308473
Energy: 0.20923117987721648
Energy: -0.08078111194557652
Energy: -0.1326321957299273
Energy: -0.08577249235659545
Energy: -0.307455034272897
Energy: -0.08577417447511204
Energy: -0.47882657553997077
Energy: -0.08932472424146642
Energy: 0.2774304247532075
Energy: -0.08932501484113145
Energy: 0.3387167619813181
Energy: 0.2850157352966032
Energy: -0.423846550274236
Energy: 0.28501375930002587
Energy: -0.6033051727873953
Energy: 0.015769728935842747
Energy: 1.152081984874223
Energy: 0.015769729099585482
Energy: -0.12279514028364202
Energy: -0.12962413318737784
Energy: 0.11030995399106595
Energy: -0.12962412524386344
Energy: -0.5247394762228726
Energy: -0.10593092343905086
Energy: 1.023544637565418
Energy: -0.10866798174089003

minimum gb energy = -1.8786666503479938 eV
minimum distance =  2.25152393268395 Angstroms
sigma value = 113


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

Energy: 1.1565405557769264
Energy: 1.210236148036677
Energy: -0.4035938473338419
Energy: 1.2102361480336437
Energy: 1.685584621930432
Energy: -4.631574306128989
Energy: -4.668987370948276
Energy: -4.6315676448174985
Energy: 1.1565405557097992
Energy: 1.2102361480362365
Energy: 1.2297640595022892
Energy: 1.2102361480371173
Energy: 1.6855503713825692
Energy: -4.6315511558591345
Energy: -4.6689936299232615
Energy: -4.631560013891391
Energy: 1.156540555643112
Energy: 1.2102361480375579
Energy: 1.689472814895873
Energy: 1.2102361480336437
Energy: 1.685574505007625
Energy: -4.631585266092084
Energy: -4.669002878246596
Energy: -4.631594254350743

minimum gb energy = -4.669002878246596 eV
minimum distance =  2.39020706628274 Angstroms
sigma value = 1