Model name: model_name=SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
a1: a1=[1, 1, -1]
a2: a2=[-1, 1, 0]
a3: a3=[1, 1, 2]
Species: species=Mo
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.653443209826946
cohesive_energy=8.386661348827927
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=120.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.03413743059331119
Energy: 0.03438066815926076
Energy: 0.035346583422016166
Energy: 7.325647853188364
Energy: 0.035346583422016166
Energy: 0.034380668161943746
Energy: 0.03413743059331119
Energy: 0.03438066815926076
Energy: 0.03534658342469916
Energy: 5.591075478407989
Energy: 3.2138363178361242
Energy: 0.035704036164126436
Energy: 0.03445348321906377
Energy: 3.213365640012119
Energy: 0.03445348321906377
Energy: 0.03570403616680942
Energy: 3.213836317833441
Energy: 0.035704036164126436
Energy: 0.03445348322174676
Energy: 3.213365640012119
Energy: 0.03413743059331119
Energy: 0.034380668156577775
Energy: 0.03534658342469916
Energy: 8.35911116496175
Energy: 0.035346583422016166
Energy: 0.034380668161943746
Energy: 0.0341374305906282
Energy: 0.03438066815926076
Energy: 0.035346583422016166
Energy: 8.35911116496175
Energy: 3.213836317833441
Energy: 0.035704036164126436
Energy: 0.03445348321906377
Energy: 3.213365640012119
Energy: 0.03445348321906377
Energy: 0.03570403616680942
Energy: 3.2138363178307583
Energy: 0.035704036164126436
Energy: 0.03445348322174676
Energy: 3.213365640012119
Energy: 0.03413743059331119
Energy: 0.03438066815926076
Energy: 0.035346583422016166
Energy: 7.325647853188364
Energy: 0.035346583422016166
Energy: 0.034380668161943746
Energy: 0.03413743059331119
Energy: 0.03438066815926076
Energy: 0.035346583422016166
Energy: 8.084825350909973
Energy: 3.2138363178361242
Energy: 0.03570403616680942
Energy: 0.03445348321906377
Energy: 3.213365640012119
Energy: 0.03445348321906377
Energy: 0.03570403616680942
Energy: 3.2138363178388074
Energy: 0.03570403616680942
Energy: 0.03445348321906377
Energy: 3.213365640012119
Energy: 0.03413743059331119
Energy: 0.034380668161943746
Energy: 0.035346583422016166
Energy: 5.591075478405306
Energy: 0.035346583422016166
Energy: 0.03438066815926076
Energy: 0.03413743059331119
Energy: 0.03438066815926076
Energy: 0.035346583422016166
Energy: 9.021804446155707

minimum gb energy = 0.0341374305906282 eV
minimum distance =  2.1566084544551 Angstroms
sigma value = 3


========================================
theta = 23.07391806563098
========================================

Energy: 5.185970376178788
Energy: 5.119378923297517
Energy: 4.957020161012239
Energy: 5.2887418633397285
Energy: 4.863777632301612
Energy: 5.022054989313099
Energy: 5.185970376178788
Energy: 5.119378923302176
Energy: 4.957020161012837
Energy: 5.2887418633371
Energy: 4.9187523737759244
Energy: 5.013055120028999
Energy: 4.807533094559686
Energy: 5.067464784642067
Energy: 4.816143860947989
Energy: 4.893815965018591
Energy: 4.918752373782497
Energy: 5.0130551200244575
Energy: 4.807533094559686
Energy: 5.0674647846486405
Energy: 4.990848586403197
Energy: 5.058076293809855
Energy: 4.855155605219535
Energy: 5.1436072390796275
Energy: 4.855650070682815
Energy: 4.97209039847276
Energy: 4.990848586411083
Energy: 5.0580762938151125
Energy: 4.855155605208303
Energy: 5.143607239073057
Energy: 4.767714459171943
Energy: 4.829291051177749
Energy: 4.783651104962407
Energy: 4.948239870403118
Energy: 4.805850215206043
Energy: 4.9327551897467
Energy: 4.767714459166686
Energy: 4.829291051186949
Energy: 4.783651104967665
Energy: 4.948239870405746
Energy: 4.844131403383239
Energy: 4.975570422935121
Energy: 5.019014841631556
Energy: 4.842814071843838
Energy: 4.823693187843835
Energy: 4.870449296846059
Energy: 4.844131403390407
Energy: 4.9755704229389455
Energy: 5.019014841615784
Energy: 4.84281407184121
Energy: 4.938622743633497
Energy: 4.8595842556154825
Energy: 4.939893795264206
Energy: 4.773358904826917
Energy: 4.946201235494958
Energy: 4.874771608309747
Energy: 4.938622743633497
Energy: 4.859584255624682
Energy: 4.939893795264804
Energy: 4.773358904826917
Energy: 4.939041594528031
Energy: 4.783729591899669
Energy: 5.081128940559319
Energy: 4.811755830526051
Energy: 4.776818196827332
Energy: 4.695448254676525
Energy: 4.939041594536515
Energy: 4.78372959190421
Energy: 5.0811289405580045
Energy: 4.81175583052402
Energy: 5.157808495231202
Energy: 4.958098250943748
Energy: 5.130804552420231
Energy: 4.786700709618672
Energy: 4.964408141008149
Energy: 5.00187492402855
Energy: 5.157808495231202
Energy: 4.958098250952351
Energy: 5.130804552425488
Energy: 4.786700709616043
Energy: 4.962995172864997
Energy: 4.806370986496104
Energy: 5.065686157165212
Energy: 4.742130816344826
Energy: 4.96205749660046
Energy: 4.9308436019399675
Energy: 4.9629951728695385
Energy: 4.806370986496104
Energy: 5.0656861571633
Energy: 4.742130816334311
Energy: 5.039709081892097
Energy: 5.058267536415275
Energy: 5.267276369187284
Energy: 4.849377155532919
Energy: 4.907674302095601
Energy: 5.139294857338776
Energy: 5.0397090818960395
Energy: 5.058267536419217
Energy: 5.267276369187882
Energy: 4.849377155532919
Energy: 4.814955600488534
Energy: 4.789314935951083
Energy: 5.052226830577779
Energy: 4.810901337639301
Energy: 5.030585766925009
Energy: 4.68612989045412
Energy: 4.814955600489848
Energy: 4.789314935946543
Energy: 5.052226830569893
Energy: 4.810901337632729
Energy: 4.889523206629978
Energy: 4.865788826386152
Energy: 4.978491813975503
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Energy: 4.865788826384837
Energy: 4.978491813976101
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Energy: 4.811963304497039
Energy: 4.993680670573922
Energy: 4.844770250204728
Energy: 4.961009162427247
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Energy: 4.985928332591784
Energy: 4.811963304500982
Energy: 4.993680670573922
Energy: 4.844770250207357
Energy: 4.86199490141233
Energy: 5.024271904574743
Energy: 4.805796136634519
Energy: 4.898635876530635
Energy: 4.775588112099808
Energy: 4.919786039243902
Energy: 4.861994901405758
Energy: 5.0242719045813145
Energy: 4.8057961366404935
Energy: 4.8986358765325475
Energy: 4.822480178274145
Energy: 4.9458744422460175
Energy: 4.8151836685081735
Energy: 4.875163047204018
Energy: 4.8366582762700725
Energy: 4.831956831052909
Energy: 4.822480178276773
Energy: 4.945874442242074
Energy: 4.815183668518688
Energy: 4.875163047204736
Energy: 4.788825815820471
Energy: 4.999760100503444
Energy: 4.816215346697048
Energy: 4.836770620276825
Energy: 4.695232959187391
Energy: 4.967637412311474
Energy: 4.7888258158296715
Energy: 4.999760100508703
Energy: 4.816215346700393
Energy: 4.836770620289252
Energy: 4.658069104749864
Energy: 5.099471615608296
Energy: 4.854684590961162
Energy: 4.969394904764376
Energy: 5.139312737755169
Energy: 4.935539681378186
Energy: 4.658069104763007
Energy: 5.099471615611522
Energy: 4.854684590954589
Energy: 4.9358482891740065
Energy: 4.853698663409234
Energy: 5.024044408489647
Energy: 4.806367373590621
Energy: 4.958493440531625
Energy: 5.004119620952828
Energy: 4.935401518415159
Energy: 4.853698663398003
Energy: 5.024044408485704
Energy: 4.806367373590621
Energy: 4.958493440540109
Energy: 4.827883431032368
Energy: 5.211417532230462
Energy: 4.862893354650033
Energy: 4.960492936900687
Energy: 5.00272856351712
Energy: 4.960517190558052
Energy: 4.827883431023764
Energy: 5.21141753222389
Energy: 4.8628933546421464
Energy: 4.96049293689997
Energy: 4.789193599395128
Energy: 4.996735428597046
Energy: 4.828312387810975
Energy: 4.926393262656582
Energy: 4.723074529193817
Energy: 4.851140996950981
Energy: 4.789193599390588
Energy: 4.996735428607561
Energy: 4.828312387811692
Energy: 4.926393262651324
Energy: 4.89134542949818
Energy: 4.991550951561994
Energy: 4.829780345720265
Energy: 4.936089938375864
Energy: 4.869296836061979
Energy: 4.887152244003206
Energy: 4.891345429498777
Energy: 4.9915509515679695
Energy: 4.8297803457195485
Energy: 4.885765701097052
Energy: 4.86291152932827
Energy: 4.860723134038693
Energy: 4.917310063163216
Energy: 4.843345665413434
Energy: 4.857932333278074
Energy: 4.809021356836907
Energy: 4.862911529326955
Energy: 4.860723134030209
Energy: 4.917310063163932
Energy: 4.843345665412119
Energy: 4.950964601251654
Energy: 4.82700693290289
Energy: 4.865458334034331
Energy: 4.779129057538794
Energy: 4.922962303989048
Energy: 4.814425033658034
Energy: 4.95096460124771
Energy: 4.8270069328989464
Energy: 4.865458334038275
Energy: 4.779129057548713
Energy: 5.120204946708637
Energy: 4.877962772817066
Energy: 4.895337512102163
Energy: 4.991565992740482
Energy: 5.052383981855041
Energy: 4.947776151924225
Energy: 5.120204946721781
Energy: 4.877962772817066
Energy: 4.900406334889832
Energy: 4.991565992719452
Energy: 5.04508658052557
Energy: 4.806850272630836
Energy: 4.83952558997613
Energy: 4.7951551673844355
Energy: 4.889653311079871
Energy: 4.789559005030948
Energy: 5.0450865805274825
Energy: 4.806850272628207
Energy: 4.839525589976728
Energy: 4.795155167372605
Energy: 5.2906833000674585
Energy: 4.86331595033585
Energy: 4.934204988815425
Energy: 5.0746858381902
Energy: 5.119378923304806
Energy: 4.9570201610082965
Energy: 5.2906833000622004
Energy: 4.8633159503456485
Energy: 4.934204988820683
Energy: 5.0746858381902
Energy: 5.067464784642665
Energy: 4.8161438609485865
Energy: 4.8938159650153645
Energy: 4.918752373789785
Energy: 5.013055120017168
Energy: 4.807533094559686
Energy: 5.067464784645293
Energy: 4.816143860954561
Energy: 4.893815965025163
Energy: 4.91875237377724
Energy: 5.120204946702066
Energy: 4.855650070688789
Energy: 5.000474264776265
Energy: 4.990848586399851
Energy: 5.058076293811169
Energy: 4.85515560521822
Energy: 5.120204946702066
Energy: 4.855650070678274
Energy: 4.972090398473356
Energy: 4.99084858639794
Energy: 4.948239870402521
Energy: 4.805850215206043
Energy: 4.9456338229771
Energy: 4.767714459162743
Energy: 4.829291051186233
Energy: 4.783651104961093
Energy: 4.9482398704090915
Energy: 4.805850215200785
Energy: 4.945633822976382
Energy: 4.767714459164057

minimum gb energy = 4.658069104749864 eV
minimum distance =  2.14182935653749 Angstroms
sigma value = 75


========================================
theta = 34.04773236999154
========================================

Energy: 5.3951014781071
Energy: 4.785572813382662
Energy: 4.52392663619874
Energy: 5.013264670501644
Energy: 4.6797630050518215
Energy: 4.800906581500322
Energy: 5.3951014781071
Energy: 4.785572813382662
Energy: 4.523926636195534
Energy: 4.958050976635387
Energy: 4.818528671274562
Energy: 4.600855229154045
Energy: 4.92411575237842
Energy: 4.86136405275268
Energy: 4.5883316346273695
Energy: 5.035802800154867
Energy: 4.818528671274562
Energy: 4.716330166425334
Energy: 4.92411575237842
Energy: 4.86136405275268
Energy: 4.793993600365261
Energy: 4.686504007666978
Energy: 4.685582954055868
Energy: 4.783972366169006
Energy: 4.920729108140077
Energy: 4.7378768560707725
Energy: 4.793993600368468
Energy: 4.686504007666978
Energy: 4.685582954052661
Energy: 4.783972366169006
Energy: 4.687696363509467
Energy: 4.861703431969987
Energy: 4.632402656018857
Energy: 4.621700031991649
Energy: 4.799234023947436
Energy: 4.633234383791227
Energy: 4.687696363503053
Energy: 4.861703431969987
Energy: 4.632402656018857
Energy: 4.621700031991649
Energy: 4.7148769379836235
Energy: 4.616072191761402
Energy: 4.688276594701099
Energy: 4.575864316160286
Energy: 4.688073519231917
Energy: 4.741659320739783
Energy: 4.714876937990037
Energy: 4.6160721917646095
Energy: 4.688276594701099
Energy: 4.575864316160286
Energy: 5.144449280814817
Energy: 4.606683057968181
Energy: 4.850040658066534
Energy: 4.921049717074649
Energy: 5.1463352142394365
Energy: 4.89485064332833
Energy: 5.144449280814817
Energy: 4.606683057974595
Energy: 4.850040658066534
Energy: 4.921049717077857
Energy: 4.522985457289084
Energy: 4.488022101361834
Energy: 4.883660110392445
Energy: 4.589485631442161
Energy: 4.929234457006738
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Energy: 4.589485631442161
Energy: 5.296140061653585
Energy: 4.616718752716523
Energy: 4.661157658540779
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Energy: 4.921679414306438
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Energy: 4.661157658537572
Energy: 4.925226517797147
Energy: 4.737258905986268
Energy: 4.616177425830015
Energy: 4.691236345229562
Energy: 4.686427337335188
Energy: 4.781736502762385
Energy: 4.90023782487601
Energy: 4.737258905983061
Energy: 4.616177425826809
Energy: 4.691236345229562
Energy: 4.686427337335188
Energy: 4.672255257541454
Energy: 4.8961616738920775
Energy: 4.686741741294282
Energy: 4.85067074523642
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Energy: 4.792255627381039
Energy: 4.67225525754466
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Energy: 4.686741741294282
Energy: 4.85067074523642
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Energy: 5.071494919018156
Energy: 4.618143685312455
Energy: 4.743045063112654
Energy: 4.588357507944315
Energy: 4.849208531817048
Energy: 4.515011892903
Energy: 5.01728169307282
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Energy: 5.143118406332747
Energy: 4.607313289911169
Energy: 5.079557571468739
Energy: 4.922067985354274
Energy: 5.09323013315792
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Energy: 5.143118406335955
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Energy: 5.079557571468739
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Energy: 4.827239169051332
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Energy: 4.924728486660734
Energy: 4.777641137185307
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Energy: 5.1448410942385765
Energy: 4.566225613314169
Energy: 4.5759863920158095
Energy: 4.685353817175244
Energy: 5.204378412052055
Energy: 4.894818662270404
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Energy: 4.566225613310963
Energy: 4.5759863920158095
Energy: 4.685353817165623
Energy: 5.003687899477985
Energy: 4.920697946092619
Energy: 4.970827122282705
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Energy: 5.0677233550398215
Energy: 4.682197802550118
Energy: 5.003687899477985
Energy: 4.920697946092619
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Energy: 4.686392969847104
Energy: 4.575140164957285
Energy: 4.781176555048027
Energy: 4.688316039797481
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Energy: 4.686392969847104
Energy: 4.575140164957285
Energy: 4.627326852888306
Energy: 4.796245393882613
Energy: 4.68706502273717
Energy: 4.714657093665708
Energy: 4.573917325593339
Energy: 4.738780056377126
Energy: 4.627326852891513
Energy: 4.796245393882613
Energy: 4.68706502273717
Energy: 4.714657093665708
Energy: 5.014322157740119
Energy: 5.1403090070021875
Energy: 4.524441380330801
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Energy: 5.044529232050728
Energy: 5.2875425985577635
Energy: 5.014322157740119
Energy: 5.1403090070021875
Energy: 4.524441380327594
Energy: 5.004444147388028
Energy: 4.438412413511188
Energy: 4.863501255270101
Energy: 4.923881757755501
Energy: 4.5685876806828745
Energy: 5.118028167503633
Energy: 4.734925360862315
Energy: 4.438412413514396
Energy: 4.640585366440758
Energy: 4.9238817577522935
Energy: 4.568587680686081
Energy: 5.11731361730868
Energy: 5.143969045424532
Energy: 4.574529401274142
Energy: 5.008625642295212
Energy: 4.65033330188081
Energy: 4.568915493541825
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Energy: 5.143969045424532
Energy: 4.574529401274142
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Energy: 4.687040894928382
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Energy: 4.7400563059266
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Energy: 5.0714949190117435
Energy: 4.687040894921968
Energy: 5.010162257039498
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minimum gb energy = 4.438412413511188 eV
minimum distance =  2.1031063351976 Angstroms
sigma value = 105


========================================
theta = 38.572650822227786
========================================

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Energy: 4.551557949267068
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Energy: 4.592498180646714
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Energy: 4.811983936238764
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Energy: 4.634168004561996
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Energy: 4.541052829812298
Energy: 4.811983936238764
Energy: 4.804040632377059
Energy: 4.593117049207016
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Energy: 4.3646060107837705
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Energy: 4.593117049207016
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Energy: 4.739771625079335
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Energy: 4.636440726454346
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Energy: 4.530181283166562
Energy: 4.592081048355585
Energy: 4.739771625079335
Energy: 4.62044620756122
Energy: 4.715751437814052
Energy: 4.5915590026638045
Energy: 4.394144358312111
Energy: 4.592085660647079
Energy: 4.55125517901497
Energy: 4.62044620756122
Energy: 4.715751437817669
Energy: 4.5915590026638045
Energy: 4.394144358315729
Energy: 4.551638726792445
Energy: 4.934205022042101
Energy: 4.590815482888865
Energy: 4.8239350775258885
Energy: 4.701863802296999
Energy: 4.549560860929638
Energy: 4.551638726792445
Energy: 4.9342050220457185
Energy: 4.590815482885247
Energy: 4.8239350775258885
Energy: 4.393249144497734
Energy: 4.934150804027663
Energy: 4.644024226257354
Energy: 4.591391137812252
Energy: 4.671479090303357
Energy: 4.591979117919298
Energy: 4.393249144501352
Energy: 4.934150804031281
Energy: 4.644024226257354
Energy: 4.59139113781587

minimum gb energy = 4.364606010780153 eV
minimum distance =  2.12812437155931 Angstroms
sigma value = 165


========================================
theta = 44.41530859719298
========================================

Energy: 4.787003830113179
Energy: 4.476930792577027
Energy: 4.293719183052947
Energy: 4.869063161829835
Energy: 4.293703370640929
Energy: 4.476792506328496
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Energy: 4.668787827289918
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Energy: 4.429334019310552
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Energy: 4.668787827318483
Energy: 4.427836376443059
Energy: 4.426908273279167
Energy: 4.42617325428008
Energy: 4.744669933430389
Energy: 4.914048916046603
Energy: 4.585509544810526
Energy: 4.746545430378917
Energy: 4.425709046565379
Energy: 4.4261732542751115
Energy: 4.744669933431632
Energy: 4.914048916210432
Energy: 4.585509544809284
Energy: 4.681748743191566
Energy: 4.292493513266799
Energy: 4.429333982253793
Energy: 4.29423312158436
Energy: 4.427032394281615
Energy: 4.298896296807542
Energy: 4.6817487431890825
Energy: 4.292493513269283
Energy: 4.429333982257519
Energy: 4.294233106564294
Energy: 4.6063409790621295
Energy: 4.293703370639687
Energy: 4.474928878500348
Energy: 4.7870038301094535
Energy: 4.475251541953899
Energy: 4.293719183047979
Energy: 4.606340979077034
Energy: 4.2937033706372025
Energy: 4.476471191806143
Energy: 4.787003830111937

minimum gb energy = 4.292412934481632 eV
minimum distance =  2.14684371726609 Angstroms
sigma value = 41


========================================
theta = 52.20027756457278
========================================

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Energy: 4.385456191351009
Energy: 4.264836796923626
Energy: 4.273133563796119
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Energy: 4.332292394226393
Energy: 4.185171707578696
Energy: 4.463207738743243
Energy: 4.3004870951989895
Energy: 4.249717379867156
Energy: 4.463207738738425
Energy: 4.332292394231212
Energy: 4.185171707573876
Energy: 4.463207738743243
Energy: 4.157482351823176
Energy: 4.423893132419057
Energy: 4.26674991798102
Energy: 4.18136216534027
Energy: 4.180828780701391
Energy: 4.3087409547421
Energy: 4.157482351827994
Energy: 4.4238931324142365
Energy: 4.26674991798102
Energy: 4.181362165345002
Energy: 4.154296078777743
Energy: 4.52461876292904
Energy: 4.124097618830575
Energy: 4.15094769748079
Energy: 4.2645025153569485
Energy: 4.3077425550565485
Energy: 4.154296078777743
Energy: 4.524618762933859
Energy: 4.124097618830575
Energy: 4.15094769748079
Energy: 4.179520803333401
Energy: 4.453768650832519
Energy: 4.264996642166596
Energy: 4.499177288338783
Energy: 4.152541699181027
Energy: 4.179454572372806
Energy: 4.1795208033285824
Energy: 4.453768650832519
Energy: 4.264996642166596
Energy: 4.499177288333963
Energy: 4.182008354421682
Energy: 4.442824783585445
Energy: 4.183773930482527
Energy: 4.1797159930503
Energy: 4.457155649513989
Energy: 4.383612297187568
Energy: 4.182008354421682
Energy: 4.442824783590264
Energy: 4.183773930477709
Energy: 4.1797159930503
Energy: 4.2393779511233545
Energy: 4.261083850419902
Energy: 4.307414197726879
Energy: 4.006781065623386
Energy: 4.182048140095276
Energy: 4.1817264355635295
Energy: 4.239377951128174
Energy: 4.261083850419902
Energy: 4.307414197726879
Energy: 4.006781065623386
Energy: 4.182138733741365
Energy: 4.154376441923366
Energy: 4.154260215654483
Energy: 4.615370226105853
Energy: 4.153076042452623
Energy: 4.248339252095038
Energy: 4.182138733741365
Energy: 4.154376441928186
Energy: 4.154260215644847
Energy: 4.615370226105853
Energy: 4.561653823844187
Energy: 4.180420743751359
Energy: 4.441126596059837
Energy: 4.526985457533976
Energy: 4.18113261530761
Energy: 4.154258573684353
Energy: 4.561653823844187
Energy: 4.18042074374654
Energy: 4.441126596055018
Energy: 4.526985457533976

minimum gb energy = 3.9633255550386863 eV
minimum distance =  2.13813704973437 Angstroms
sigma value = 185


========================================
theta = 62.96430821058772
========================================

Energy: 4.668960078093525
Energy: 4.653417568402307
Energy: 4.6548457937931005
Energy: 4.972276678483204
Energy: 4.655478121975362
Energy: 4.722584041984667
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Energy: 4.653417568404595
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Energy: 4.655250013155643
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Energy: 4.654845793794764
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Energy: 4.651939702325879
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Energy: 4.53994975502954
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Energy: 4.791511941775308
Energy: 4.851249802261768
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Energy: 4.721222951481258
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Energy: 4.859948764053093
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Energy: 4.697980595879928
Energy: 4.721222951482402
Energy: 4.783228305836866
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Energy: 4.7184353725984085
Energy: 4.510268513332058
Energy: 4.649550085614437
Energy: 4.5095465366512295
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Energy: 4.541513809423332
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Energy: 4.5102685133222815
Energy: 4.64955008561787
Energy: 4.509546536662047
Energy: 4.722520516387565
Energy: 4.511105052588868
Energy: 4.692191044124456
Energy: 4.672621572300721
Energy: 4.6508682164812525
Energy: 4.6526493208650805
Energy: 4.722520516388709
Energy: 4.511105052588868
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Energy: 4.672621572297808
Energy: 4.785045282020084
Energy: 4.782077197693064
Energy: 4.654413726865556
Energy: 4.791058766253674
Energy: 5.258481750002492
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Energy: 4.791058766255962
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Energy: 4.798696287974096
Energy: 4.668960078096957
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Energy: 4.654845793794764
Energy: 4.891946035720539
Energy: 4.655478121972554
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Energy: 4.537735165171377
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Energy: 4.812086370161687
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Energy: 5.114702463592001
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Energy: 4.706985861591688
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Energy: 4.8120863701588785
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Energy: 5.258481749999059
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Energy: 4.674547278844823
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Energy: 4.655649124803458
Energy: 4.651916472067464
Energy: 4.674547278841391
Energy: 4.688404632826095
Energy: 4.53994975502902
Energy: 4.65236547078583
Energy: 4.642637726788592
Energy: 4.6490641815528315
Energy: 4.510260919181484
Energy: 4.688404632823287
Energy: 4.539949755030684
Energy: 4.652365470784062
Energy: 4.642637726789216
Energy: 4.651158510277534
Energy: 4.655187555509372
Energy: 5.066740032992907
Energy: 4.791511941774164
Energy: 4.819046463699153
Energy: 4.763846777877155
Energy: 4.6511585102809665
Energy: 4.6551875555128035
Energy: 5.066740032989475
Energy: 4.791511941772501
Energy: 4.795300634482487
Energy: 4.9726345594463
Energy: 4.655224175046226
Energy: 4.727964976376869
Energy: 4.72122295148469
Energy: 4.783228305840819
Energy: 4.795300634474479
Energy: 4.972634559442868
Energy: 4.655224175053715
Energy: 4.727964976378534
Energy: 4.509546536651751
Energy: 4.6516693615525195
Energy: 4.541568052289618
Energy: 4.718435372601321
Energy: 4.510268513325194
Energy: 4.6495500856150604
Energy: 4.509546536651751
Energy: 4.651669361549088
Energy: 4.541568052290137
Energy: 4.718435372600176
Energy: 4.672621572293856
Energy: 4.6508682164812525
Energy: 4.6526493208650805
Energy: 4.722520516393804
Energy: 4.511105052585437
Energy: 4.6921910441256
Energy: 4.6726215723012405
Energy: 4.650868216484061
Energy: 4.652649320866744
Energy: 4.722520516392661
Energy: 4.79105876626397
Energy: 5.115075178379424
Energy: 4.65226620561193
Energy: 4.859035285852141
Energy: 4.782077197693064
Energy: 4.654181596021354
Energy: 4.791058766255338
Energy: 5.115075178381712
Energy: 4.65226620561817
Energy: 4.8590352858544295
Energy: 4.7929054974548215
Energy: 4.539937182185523
Energy: 4.651026821822593
Energy: 4.509219063230688
Energy: 5.072964072376701
Energy: 4.652095238159703
Energy: 4.792905497451909
Energy: 4.539937182191867
Energy: 4.65102682182145
Energy: 4.509219063230688

minimum gb energy = 4.509219063229543 eV
minimum distance =  2.14356125307504 Angstroms
sigma value = 33


========================================
theta = 69.97282751604145
========================================

Energy: 4.736036555506028
Energy: 4.501185980172004
Energy: 4.499098740415257
Energy: 4.96216335936868
Energy: 4.498866619383707
Energy: 4.499369145129687
Energy: 4.736036555506028
Energy: 4.501185980168864
Energy: 4.499098740421538
Energy: 4.794340812684289
Energy: 5.013422768215098
Energy: 4.8140418812059735
Energy: 4.497631071306876
Energy: 4.609900205197972
Energy: 4.609792998351979
Energy: 4.831254167819175
Energy: 5.0134227682213774
Energy: 4.814041881209114
Energy: 4.497631071306876
Energy: 4.609900205194833
Energy: 4.780596441212548
Energy: 4.499981290858389
Energy: 4.841021219640744
Energy: 4.939092685972153
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Energy: 4.841021219637605
Energy: 4.939092685969014
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Energy: 4.499731900340926
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Energy: 4.500745000034036
Energy: 4.968243858052087
Energy: 5.043643091159231
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Energy: 4.492293951089545
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Energy: 4.500745000037176
Energy: 4.968243858052087
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Energy: 5.610875390423755
Energy: 4.499512168025996
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Energy: 4.610884949222674
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Energy: 4.816234196536752
Energy: 4.610291937384833
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Energy: 4.499313875564246
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Energy: 4.610588355476869
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Energy: 4.500412958127635
Energy: 4.834671079799162
Energy: 5.518921367843015
Energy: 4.61058835548001
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Energy: 4.500412958127635
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Energy: 5.518776495334998
Energy: 4.610647297843424
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Energy: 4.500268466359481
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Energy: 4.966511893719395
Energy: 4.726888202003173
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Energy: 4.622916298009325
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Energy: 4.966511893725675
Energy: 4.726888201996893
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Energy: 4.622916298009325
Energy: 5.545525419929548
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Energy: 4.610998298369905
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Energy: 4.498038351952043
Energy: 4.611218163070117
Energy: 5.545525419923267
Energy: 4.818103238021377
Energy: 4.610998298369905
Energy: 4.610883181232337
Energy: 4.518565951127127
Energy: 4.48413185814155
Energy: 4.498523783561338
Energy: 4.730968145179608
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Energy: 4.518565951123986
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Energy: 4.498523783548777
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Energy: 4.495515500010481
Energy: 4.621572389133822
Energy: 4.498532229583765
Energy: 4.608551496276908
Energy: 4.609199895438663
Energy: 4.613151897763637
Energy: 4.495515500010481
Energy: 4.621572389130682
Energy: 4.498532229593185
Energy: 4.608551496273768
Energy: 4.688421591081772
Energy: 4.500453271542494
Energy: 4.632630110496496
Energy: 5.028500492575901
Energy: 4.61050708586116
Energy: 4.736633564960908
Energy: 4.6884215910755485
Energy: 4.500453271542494
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Energy: 4.610605774956802
Energy: 5.527076806559159
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Energy: 4.818250133503555
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Energy: 4.616666708768046
Energy: 4.616217318230787
Energy: 4.6118108217141875
Energy: 4.499334050665065
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Energy: 4.651204006166944
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Energy: 4.494010256944505
Energy: 4.511205612282655
Energy: 4.767584517192769
Energy: 4.610229610965129
Energy: 4.502805886367811
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Energy: 4.494010256944505
Energy: 4.511205612279515
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Energy: 4.5001638986879335
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Energy: 5.599656418722487
Energy: 5.53983500651844
Energy: 4.500163898691073
Energy: 4.492268455928257
Energy: 4.476482819660043
Energy: 4.492620031916618

minimum gb energy = 4.475757764790853 eV
minimum distance =  2.13308166290754 Angstroms
sigma value = 219


========================================
theta = 78.46304096718453
========================================

Energy: 3.9033196737322444
Energy: 3.93382911169829
Energy: 3.9320452075366834
Energy: 4.419542171786477
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Energy: 3.932370961825677
Energy: 3.932859362846148
Energy: 5.096925372706766
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Energy: 3.9333171755507443
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Energy: 3.932937899237069
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Energy: 3.9344903645689464
Energy: 4.7308972062866586
Energy: 3.7241893485241278
Energy: 3.9349605908915812
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Energy: 4.181464178182808
Energy: 3.9040471358886455
Energy: 3.7241893485241278
Energy: 3.934960590908207
Energy: 3.7246625989162565
Energy: 3.933066058174067
Energy: 3.725378047975195
Energy: 3.904211529614068
Energy: 3.9325942786994394
Energy: 3.9325811820580636
Energy: 3.725239328737047
Energy: 4.140084833776742
Energy: 3.7253780479731162
Energy: 3.9042115296119895
Energy: 3.9325942786994394
Energy: 3.9325811820601415
Energy: 3.932259682878872
Energy: 3.933326313472768
Energy: 3.9325991761297523
Energy: 4.726504726028238
Energy: 4.111444382092829
Energy: 3.9341843553111824
Energy: 3.9322596828830285
Energy: 3.933326313472768
Energy: 3.9325991761297523
Energy: 4.726504726030315

minimum gb energy = 3.724154244849062 eV
minimum distance =  2.16420902020866 Angstroms
sigma value = 15


========================================
theta = 88.83061719438597
========================================

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Energy: 5.4247848272889545
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minimum gb energy = 4.631058155937172 eV
minimum distance =  2.13709675350873 Angstroms
sigma value = 293


========================================
theta = 91.16938280561406
========================================

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Energy: 4.7628782750742165
Energy: 4.762898624416121
Energy: 5.119949992313339
Energy: 4.993616688867792
Energy: 4.993567852867573
Energy: 5.120290619682939
Energy: 4.838008422842478
Energy: 4.765286952657602
Energy: 4.999582415737291
Energy: 5.009953492648218
Energy: 5.0267844809325855
Energy: 4.620777187409035
Energy: 4.838008422838295
Energy: 4.765286952655725
Energy: 4.999582415739169
Energy: 5.009953492646852
Energy: 4.856619481777854
Energy: 4.965436392824228
Energy: 4.865930396197286
Energy: 4.861157681770571
Energy: 4.858535883651789
Energy: 5.060526627578959
Energy: 4.856619481782123
Energy: 4.965436392825166
Energy: 4.865930396195409
Energy: 4.861157681769632
Energy: 4.689523690304755
Energy: 5.178406762114811
Energy: 5.55159389569002
Energy: 4.859305377521472
Energy: 4.875403373003122
Energy: 5.614388742168839
Energy: 4.689523690294427
Energy: 5.178406762113871
Energy: 5.551593895688143
Energy: 4.859305377526165
Energy: 4.9030513162472245
Energy: 4.810687738567545
Energy: 4.641383459086149
Energy: 5.542448277407658
Energy: 5.1201932171057205
Energy: 4.867943344952552
Energy: 4.9030513162462865
Energy: 4.8106877385713
Energy: 4.6413834590833325
Energy: 5.542448277408083

minimum gb energy = 4.62077106406692 eV
minimum distance =  2.10856504065438 Angstroms
sigma value = 293


========================================
theta = 101.5369590328155
========================================

Energy: 3.627002280242102
Energy: 4.019585414137647
Energy: 4.021642228602941
Energy: 5.978633249831315
Energy: 4.0216496754105435
Energy: 4.019635578913571
Energy: 3.6270022802404056
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Energy: 4.021642228602941
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Energy: 6.6999249719942116
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Energy: 5.332795028925554
Energy: 4.018898180822955
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Energy: 4.154749711899147
Energy: 4.081586424264452
Energy: 3.6286598510092833
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Energy: 3.768872480519789
Energy: 4.018195896717405
Energy: 4.018229974207907
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Energy: 3.6286598510118284
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Energy: 5.338632749044891
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Energy: 5.338649724486824
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Energy: 3.7700068738622114
Energy: 4.023380729997837
Energy: 4.01889864965475
Energy: 5.332813327420804
Energy: 4.314254337913838
Energy: 4.021800083718013
Energy: 5.253296515458182
Energy: 4.023380729995291
Energy: 4.01889876706667
Energy: 5.332813327418259
Energy: 4.314254337912142
Energy: 3.627002280242102
Energy: 4.0195854141401925
Energy: 4.021642228603789
Energy: 5.246521061523642
Energy: 4.021649675407149
Energy: 4.019635578966097
Energy: 3.6270022802370114
Energy: 4.019585414126617
Energy: 4.021642228599547
Energy: 5.9382278300978015
Energy: 4.0233405851963875
Energy: 6.716533885905302
Energy: 4.021806403573819
Energy: 4.154754113548279
Energy: 5.332795028925554
Energy: 4.018898198303098
Energy: 4.023340585192995
Energy: 6.716533885906151
Energy: 4.021806403579758
Energy: 4.154689259363534
Energy: 4.081586424311965
Energy: 3.6286598510135253
Energy: 5.338649724486824
Energy: 3.768872666091852
Energy: 4.018178196396323
Energy: 4.018229974207907
Energy: 4.081586424428123
Energy: 3.628659851008435
Energy: 5.338649724485975
Energy: 3.7688721254354483
Energy: 5.338632749046588
Energy: 3.6286370152231315
Energy: 4.081655997633119
Energy: 4.018244718764199
Energy: 4.018149985593475
Energy: 3.7688748845338904
Energy: 5.338632749044891
Energy: 3.6286370152222833
Energy: 4.081655997618696
Energy: 4.018244718764199
Energy: 4.021800083707832
Energy: 5.253296515458182
Energy: 4.023380730000381
Energy: 4.018898644501976
Energy: 5.332813327418259
Energy: 4.314254337906203
Energy: 4.02180008370868
Energy: 5.253296515458182
Energy: 4.023380729989352
Energy: 4.018898809624762
Energy: 4.021649675408846
Energy: 4.01963557897543
Energy: 3.6270022802395574
Energy: 4.019585414126617
Energy: 4.021642228602092
Energy: 5.2465210615270355
Energy: 4.021649675407149
Energy: 4.019635578944038
Energy: 3.6270022802446475
Energy: 4.019585414166493
Energy: 5.332795028927251
Energy: 4.018898177229757
Energy: 4.023340585195538
Energy: 6.716533885905302
Energy: 4.021806403580607
Energy: 4.154752615692386
Energy: 5.332795028925554
Energy: 4.018898174750864
Energy: 4.023340585190449
Energy: 6.716533885907

minimum gb energy = 3.627002280236163 eV
minimum distance =  2.10229551513443 Angstroms
sigma value = 15


========================================
theta = 110.02717248395858
========================================

Energy: 5.2200702315641605
Energy: 4.935830475844244
Energy: 4.869312147762894
Energy: 5.021085015157632
Energy: 4.869339093177461
Energy: 4.935625041396799
Energy: 5.220070231560315
Energy: 4.935830475840398
Energy: 4.869312147762894
Energy: 5.0210850187442855
Energy: 4.660261452075529
Energy: 4.937186275299007
Energy: 4.865469067254307
Energy: 4.852041479732072
Energy: 4.8991662005381755
Energy: 4.694208587321846
Energy: 4.660261452083222
Energy: 4.937186275299007
Energy: 4.865469067254307
Energy: 4.852041479728227
Energy: 4.831575809148234
Energy: 4.561720609841463
Energy: 5.09598883856962
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Energy: 4.9107832142946295
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Energy: 4.831575809148234
Energy: 4.561720609841463
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Energy: 4.929222490898602
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Energy: 4.5616004371374865
Energy: 4.809319873674379
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Energy: 4.51704957240291
Energy: 4.710859806620764
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Energy: 4.7607226159873335
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Energy: 4.587634782564508
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Energy: 5.267749927145615
Energy: 4.587634782568354
Energy: 5.228761079620509
Energy: 4.737496275049991
Energy: 4.980627445414171
Energy: 4.712254747804033
Energy: 4.687176400778138
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Energy: 5.228761079620509
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Energy: 4.561932958806392
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Energy: 4.616794464906599
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Energy: 4.829192961777726
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Energy: 4.518215025698862
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Energy: 4.5182150256950155
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Energy: 4.422800471592466
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Energy: 5.339036955471338
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Energy: 5.181059075016941
Energy: 4.713104605521376
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Energy: 4.793412180837513
Energy: 5.339036955467492
Energy: 4.734102028513748
Energy: 5.14012232347646
Energy: 4.737578399249892
Energy: 4.673266775293384
Energy: 4.7285025037755295
Energy: 5.002847032540324
Energy: 4.734102028517593
Energy: 5.14012232347646
Energy: 4.737578399253738
Energy: 4.673266775293384
Energy: 4.595680775127492
Energy: 4.55205329073145
Energy: 4.980297516045914
Energy: 4.8674419771688
Energy: 5.229442248453379
Energy: 4.461520794458786
Energy: 4.595680775127492
Energy: 4.552053290735226
Energy: 4.980297516038221
Energy: 4.8674419771688
Energy: 4.806907912507128
Energy: 4.399084173916935
Energy: 5.079909953337456
Energy: 4.635360367125163
Energy: 4.883346422135639
Energy: 4.729888760268343
Energy: 4.806907912510974
Energy: 4.399084173920781
Energy: 5.079909953337456
Energy: 4.635360367132854
Energy: 4.640672079635437
Energy: 4.677187202166575
Energy: 4.399018874504778
Energy: 4.699122884998906
Energy: 4.678246323559928
Energy: 5.003055784403373
Energy: 4.6406720796315915
Energy: 4.67718720216273
Energy: 4.399018874508624
Energy: 4.699122884998906
Energy: 4.869644788518469
Energy: 4.98072929897721
Energy: 4.552731005540434
Energy: 4.588687899134097
Energy: 4.461599328333771
Energy: 5.228447409391913
Energy: 4.869644788522315
Energy: 4.9807292989733645
Energy: 4.552731005540434
Energy: 4.588687899130251
Energy: 5.004961469895186
Energy: 4.737798307114123
Energy: 4.748918583033225
Energy: 5.082250373729692
Energy: 4.918947024447552
Energy: 4.732454574784309
Energy: 5.004961469895186
Energy: 4.737798307114123
Energy: 4.748918583037071
Energy: 5.082250373725845
Energy: 5.467984945160013
Energy: 4.794780534861833
Energy: 4.625696566230016
Energy: 4.712513712237796
Energy: 5.355595340085465
Energy: 4.923553404254996
Energy: 5.467984945160013
Energy: 4.794780534861833
Energy: 4.625696566241553
Energy: 4.712513712237796
Energy: 4.991291714754079
Energy: 4.8490468021058595
Energy: 4.766946602582895
Energy: 4.5878747914445155
Energy: 5.209837981134535
Energy: 4.655763455922416
Energy: 4.991291714750234
Energy: 4.8490468021058595
Energy: 4.766946602575202
Energy: 4.5878747914445155
Energy: 4.516402132794317
Energy: 4.630017072002874
Energy: 4.700985227598651
Energy: 5.109111028987214
Energy: 4.780605396027756
Energy: 5.341553570283947
Energy: 4.516402132794317
Energy: 4.63001707200672
Energy: 4.700985227598651
Energy: 5.10911102899106
Energy: 4.598268169503986
Energy: 4.785338752375327
Energy: 4.562615250478063
Energy: 4.591210313761792
Energy: 4.821182314237004
Energy: 4.9122609372107044
Energy: 4.598268169503986
Energy: 4.785338752379173
Energy: 4.562615250478063
Energy: 4.591210313757946
Energy: 4.973409339729097
Energy: 4.678374255012031
Energy: 4.954455249082079
Energy: 4.393219707508188
Energy: 4.866069514044683
Energy: 4.589287507276875
Energy: 4.973409339725251
Energy: 4.678374255012031
Energy: 4.954455249078234
Energy: 4.393219707512035

minimum gb energy = 4.393219707508188 eV
minimum distance =  2.15515319221888 Angstroms
sigma value = 437


========================================
theta = 117.03569178941231
========================================

Energy: 4.701724353108922
Energy: 4.47464897369013
Energy: 4.693344806719891
Energy: 5.495591949282995
Energy: 4.693371118675289
Energy: 4.474372726936593
Energy: 4.70172435310612
Energy: 4.474648973692932
Energy: 4.693344806719891
Energy: 5.495591949284397
Energy: 4.439236743644133
Energy: 4.996221826824948
Energy: 4.726916064210464
Energy: 4.607851618194575
Energy: 4.9431370290779
Energy: 4.6059115477520125
Energy: 4.439236743639929
Energy: 4.996221826829151
Energy: 4.726916064211865
Energy: 4.6078516181889695
Energy: 4.439491500053485
Energy: 4.479850959247813
Energy: 4.609674002328321
Energy: 4.475229421652968
Energy: 4.677599910867537
Energy: 4.653771803092131
Energy: 4.439491500056288
Energy: 4.479850959236603
Energy: 4.6096740023297205
Energy: 4.475229421651568
Energy: 4.668276692088779
Energy: 4.509531420615092
Energy: 4.725548541171077
Energy: 4.607316294580065
Energy: 4.690052106571575
Energy: 4.607293592554012
Energy: 4.668276692085977
Energy: 4.50953142061089
Energy: 4.725548541172478
Energy: 4.607316294587071
Energy: 4.440586289012257
Energy: 4.650057361227032
Energy: 4.67620167269087
Energy: 4.683154132430554
Energy: 4.506771690142296
Energy: 4.439473147478264
Energy: 4.440586289020664
Energy: 4.650057361220026
Energy: 4.676201672697875
Energy: 4.6831541324347565
Energy: 4.4413678981113245
Energy: 4.638890108033001
Energy: 4.526325312812828
Energy: 4.682846424274931
Energy: 4.530035236912699
Energy: 4.651025049273915
Energy: 4.441367898114128
Energy: 4.6388901080316005
Energy: 4.526325312815629
Energy: 4.682846424274931
Energy: 4.613868682982366
Energy: 4.4752645817384336
Energy: 4.993092354982038
Energy: 4.676580991595258
Energy: 4.716973008141893
Energy: 4.478238394524146
Energy: 4.613868682989372
Energy: 4.47526458173423
Energy: 4.993092354986243
Energy: 4.676580991596659
Energy: 4.480004054229145
Energy: 4.4744640650838265
Energy: 4.693218903388128
Energy: 4.607043735716008
Energy: 4.612077031268368
Energy: 4.511323918123615
Energy: 4.480004054230546
Energy: 4.4744640650880285
Energy: 4.693218903385325
Energy: 4.607043735714607
Energy: 4.441345346841558
Energy: 4.610044564342432
Energy: 4.8412736153898805
Energy: 4.5704319105374545
Energy: 4.690966525459313
Energy: 4.994182600524848
Energy: 4.44134534684296
Energy: 4.610044564343832
Energy: 4.841273615392683
Energy: 4.570431910538856
Energy: 4.562656755392227
Energy: 4.548881455802642
Energy: 4.526769386297261
Energy: 4.6078149358557665
Energy: 4.731050301115706
Energy: 5.146790426680344
Energy: 4.562656755386622
Energy: 4.548881455805445
Energy: 4.526769386298662
Energy: 4.607814935854364
Energy: 4.769187889240049
Energy: 4.675740026301447
Energy: 4.707892209615996
Energy: 4.609151655543155
Energy: 4.992148512458977
Energy: 4.509511538321744
Energy: 4.769187889234446
Energy: 4.675740026305649
Energy: 4.707892209617398
Energy: 4.609151655543155
Energy: 4.665519033405564
Energy: 4.474662666503785
Energy: 5.39976029363235
Energy: 4.511110386005475
Energy: 5.400152349729787
Energy: 4.475229038894709
Energy: 4.665519033406967
Energy: 4.474662666503785
Energy: 5.399760293639356
Energy: 4.511110386005475
Energy: 4.769234322568964
Energy: 4.509454993474753
Energy: 4.992148512456175
Energy: 4.609142129789026
Energy: 4.715697129161391
Energy: 4.67564246201322
Energy: 4.769234322567563
Energy: 4.509454993474753
Energy: 4.992148512461779
Energy: 4.609142129786224
Energy: 4.483702044458777
Energy: 5.146773533657168
Energy: 4.731057279584764
Energy: 4.60789189179937
Energy: 4.526389267863341
Energy: 4.548701828087735
Energy: 4.483702044455974
Energy: 5.146773533661371
Energy: 4.731057279583363
Energy: 4.607891891795166

minimum gb energy = 4.439236743639929 eV
minimum distance =  2.1392609124756 Angstroms
sigma value = 33