Model name: model_name=SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
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=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: 0.030137326808406164
Energy: 0.030367513482673466
Energy: 10.378640319910355
Energy: 0.030367513482673466
Energy: 0.030367513482673466
Energy: 0.030780442370734806
Energy: 2.1105082333669114
Energy: 0.030780442370734806
Energy: 10.378640319909191
Energy: 2.1105082333680105
Energy: 2.1096082987049263
Energy: 2.1105082333680105
Energy: 0.030367513482673466
Energy: 0.030780442370734806
Energy: 2.1105082333680105
Energy: 0.030780442370734806

minimum gb energy = 0.030137326808406164 eV
minimum distance =  2.29588784397829 Angstroms
sigma value = 1


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

Energy: 4.799802950169151
Energy: 5.588005258421496
Energy: 8.402243043701317
Energy: 5.588005258421496
Energy: 5.032415559094941
Energy: 3.379740783035026
Energy: 3.5662336655199605
Energy: 3.3797407830322026
Energy: 5.848957096705109
Energy: 3.5620858701943874
Energy: 3.475496131247841
Energy: 3.5620858701986235
Energy: 4.542104792512536
Energy: 3.3836912527740437
Energy: 3.5623512835471987
Energy: 3.383691252769808
Energy: 4.542127819566387
Energy: 3.383497797356915
Energy: 4.842390882869952
Energy: 3.383497797356915
Energy: 5.165544672577618
Energy: 3.405518130728057
Energy: 3.404858145338156
Energy: 3.4055181307266458
Energy: 3.980507696914349
Energy: 3.4043885011354407
Energy: 3.4049995819957437
Energy: 3.4043885011354407
Energy: 3.3868585414833583
Energy: 3.399240827390704
Energy: 4.842234054262993
Energy: 3.399240827385057
Energy: 3.983030196607541
Energy: 3.3997202062679586
Energy: 4.60896476895782
Energy: 3.3997202062637233
Energy: 5.433585403396639
Energy: 3.4046384073889993
Energy: 4.111601859934803
Energy: 3.4046384073904115
Energy: 3.463765562419652
Energy: 3.6621757604428913
Energy: 4.612691204482645
Energy: 3.6621757604372442
Energy: 3.4638260434575274
Energy: 3.4638514896766006
Energy: 6.474562638207271
Energy: 3.4638514896766006
Energy: 4.172566753632647
Energy: 3.6584398811438925
Energy: 4.516938800970293
Energy: 3.6584398811495404
Energy: 3.5601778286535035
Energy: 3.6595243284630032
Energy: 4.508046663741596
Energy: 3.659524328464415
Energy: 3.61436879296939
Energy: 3.3999049485634902
Energy: 5.082803434419766
Energy: 3.399904948564902
Energy: 3.5621860596978583
Energy: 3.399412715186214
Energy: 5.082642490179766
Energy: 3.3994127151876263
Energy: 3.5552986651065264
Energy: 3.6588720613527372
Energy: 4.51036280816278
Energy: 3.658872061349914
Energy: 4.172326704919948
Energy: 3.6585265813951966
Energy: 4.509017637290847
Energy: 3.6585265813909613
Energy: 3.4638379721908064
Energy: 3.4637236817201638
Energy: 6.016723981863374
Energy: 3.4637236817201638
Energy: 3.4673724145774694
Energy: 3.662769226742371
Energy: 3.9360125057805755
Energy: 3.662769226738135
Energy: 5.4337773538627685
Energy: 3.4043172981792917
Energy: 4.063132694851387
Energy: 3.4043172981708203
Energy: 3.981644471608741
Energy: 3.3832467162207207
Energy: 4.608753431258088
Energy: 3.3832467162207207
Energy: 4.1069127174836355
Energy: 3.399247112528218
Energy: 4.0598558466944725
Energy: 3.3992471125253942
Energy: 4.708967467003921
Energy: 3.404640902169143
Energy: 3.4042699615271728
Energy: 3.4046409021663187
Energy: 5.165618992946089
Energy: 3.4056022047183743
Energy: 3.5169929518174947
Energy: 3.405602204714138
Energy: 4.542943013380605
Energy: 3.3833435110654153
Energy: 4.842159034290991
Energy: 3.3833435110668275
Energy: 4.551727933348385
Energy: 3.383290941504777
Energy: 3.5624176258766176
Energy: 3.383290941506189
Energy: 5.8494362827048745
Energy: 3.562039825592747
Energy: 3.4914530994084076
Energy: 3.562039825592747
Energy: 5.0370753817827
Energy: 3.379947604102539
Energy: 3.5682607258799166
Energy: 3.3799476040997156
Energy: 4.804657105197293
Energy: 3.399707137896429
Energy: 3.5621217634758517
Energy: 3.399707137895018
Energy: 5.035312988316977
Energy: 3.3795578745025403
Energy: 3.5632819358645085
Energy: 3.3795578745025403
Energy: 5.165895781953463
Energy: 3.4590159880569873
Energy: 3.475319860508237
Energy: 3.459015988058399
Energy: 4.542107206583052
Energy: 3.3835741618526995
Energy: 3.56190252662049
Energy: 3.3835741618597592

minimum gb energy = 3.3795578745025403 eV
minimum distance =  2.18360133565927 Angstroms
sigma value = 1


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

Energy: 5.175799118742546
Energy: 5.171173417991352
Energy: 8.825178122022315
Energy: 5.171173417991352
Energy: 4.74665796640914
Energy: 3.7663542423218916
Energy: 3.9062031777506077
Energy: 3.7663542423218916
Energy: 4.966384796361257
Energy: 3.6477999059155044
Energy: 3.649320090193844
Energy: 3.647799905913894
Energy: 3.4536451054033934
Energy: 3.562182557052754
Energy: 3.9048885112017384
Energy: 3.5621825570543635
Energy: 3.453224284213315
Energy: 3.562516492263704
Energy: 5.374679638164366
Energy: 3.5625164922620947
Energy: 4.966162626956411
Energy: 3.563666572385383
Energy: 3.562569299943019
Energy: 3.563666572385383
Energy: 3.5634964940527727
Energy: 3.7695676622151484
Energy: 3.562303578532775
Energy: 3.7695676622151484
Energy: 3.562796619710746
Energy: 3.5622472171966053
Energy: 5.374524683166014
Energy: 3.5622472171966053
Energy: 3.709718736316173
Energy: 3.4542231055964177
Energy: 4.972823125089749
Energy: 3.454223105598028
Energy: 3.9002855656575655
Energy: 3.4526579564083058
Energy: 3.4528711166239643
Energy: 3.4526579564083058
Energy: 3.566464530256518
Energy: 3.886611650644977
Energy: 4.9755025887366955
Energy: 3.886611650643367
Energy: 3.5649497510031627
Energy: 3.561897899907082
Energy: 6.221805464803982
Energy: 3.561897899908692
Energy: 3.90064410821278
Energy: 3.4529528678692367
Energy: 4.744503789031905
Energy: 3.4529528678676265
Energy: 3.9006441082224383
Energy: 3.452917730993282
Energy: 4.744578244051313
Energy: 3.4529177309916728
Energy: 3.5650055569971926
Energy: 3.5618810971586483
Energy: 6.221877564437805
Energy: 3.5618810971586483
Energy: 3.566563838807329
Energy: 3.8866453303974193
Energy: 4.97548070317449
Energy: 3.8866453303990287
Energy: 3.900285565662395
Energy: 3.4526557436303236
Energy: 3.452860593424095
Energy: 3.4526557436287133
Energy: 3.709772866252588
Energy: 3.454065001294001
Energy: 4.9728659185586395
Energy: 3.4540650012923915
Energy: 3.5628048854792183
Energy: 3.562243779298306
Energy: 5.374524683170843
Energy: 3.5622437792966957
Energy: 3.5636054441437395
Energy: 3.769507482646414
Energy: 3.562376594992712
Energy: 3.769507482646414
Energy: 4.966258926651446
Energy: 3.563633022108893
Energy: 3.5625431148170703
Energy: 3.563633022108893
Energy: 3.4536780265744724
Energy: 3.562538175621342
Energy: 5.374679638157927
Energy: 3.562538175621342
Energy: 3.453652001072134
Energy: 3.5623319246582086
Energy: 3.904888511209788
Energy: 3.5623319246565983
Energy: 4.966309187590528
Energy: 3.647798967445745
Energy: 3.6490246487449856
Energy: 3.647798967444135
Energy: 4.746608686480601
Energy: 3.766377133100046
Energy: 3.9062031777473885
Energy: 3.766377133098436
Energy: 5.175799118744155
Energy: 5.171173417989744
Energy: 8.825178122031902
Energy: 5.171173417989744
Energy: 4.7466579664107496
Energy: 3.766354242323502
Energy: 3.906203177752218
Energy: 3.7663542423218916
Energy: 4.966384796359646
Energy: 3.647799905913894
Energy: 3.6493200901954532
Energy: 3.647799905917114
Energy: 3.4536451054033934
Energy: 3.5621825570543635
Energy: 3.904888511200128
Energy: 3.5621825570543635

minimum gb energy = 3.4526557436287133 eV
minimum distance =  2.17456425617798 Angstroms
sigma value = 25


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

Energy: 4.504562737765731
Energy: 3.75258096472102
Energy: 8.726271648004596
Energy: 3.7525809647228914
Energy: 5.052207707668663
Energy: 3.6475842898335276
Energy: 3.9806989706250366
Energy: 3.6475842898316557
Energy: 5.356434922975398
Energy: 3.8061292770678166
Energy: 3.804548733346176
Energy: 3.8061292770678166
Energy: 4.600176777400083
Energy: 3.6553559266957114
Energy: 3.9820685026692195
Energy: 3.6553559266957114
Energy: 4.596101577322639
Energy: 3.655396779697008
Energy: 4.50815283567995
Energy: 3.655396779697008
Energy: 5.355966713429636
Energy: 3.647381138637514
Energy: 3.6467846328843407
Energy: 3.6473811386393855
Energy: 3.7685357120219583
Energy: 3.688362798023667
Energy: 3.646780019737748
Energy: 3.6883627980255382
Energy: 3.687172758003851
Energy: 3.7685265505759578
Energy: 5.6137791303729445
Energy: 3.7685265505778296
Energy: 3.769508791944195
Energy: 4.014475182888763
Energy: 4.430801846149578
Energy: 4.014475182886891
Energy: 3.985851113385716
Energy: 3.627444797733562
Energy: 4.555823367252702
Energy: 3.62744479773169
Energy: 3.980211809660886
Energy: 4.014107189429276
Energy: 5.174521146467747
Energy: 4.014107189425534
Energy: 3.7729291038655832
Energy: 3.7689573192924737
Energy: 5.169147746188886
Energy: 3.7689573192887313
Energy: 3.9792120687369623
Energy: 3.626333692346696
Energy: 4.521752118242193
Energy: 3.6263336923485663
Energy: 3.7688572377054173
Energy: 4.016022031039322
Energy: 4.4282166119512025
Energy: 4.016022031041192
Energy: 3.768236441401769
Energy: 3.7687916492389726
Energy: 6.420141742029281
Energy: 3.768791649242715
Energy: 3.7678945170050833
Energy: 3.65587045613281
Energy: 3.6471026318547586
Energy: 3.65587045613281
Energy: 6.361087498842041
Energy: 3.64687635386509
Energy: 3.6470963555972227
Energy: 3.64687635386509
Energy: 4.501767708898628
Energy: 3.6572571619845333
Energy: 4.508913855099669
Energy: 3.657257161986405
Energy: 4.596560278881663
Energy: 3.6551842755385504
Energy: 3.980556227777553
Energy: 3.655184275540422
Energy: 4.354280974304691
Energy: 3.6472501926418723
Energy: 3.815118933961006
Energy: 3.64725019263813
Energy: 5.0516745906710785
Energy: 3.6474353564167705
Energy: 3.7744369931474178
Energy: 3.6474353564167705
Energy: 4.504652523647885
Energy: 3.6586924302946193
Energy: 3.98065561922744
Energy: 3.6586924302964907
Energy: 5.049519481882272
Energy: 3.9780222762389292
Energy: 3.980537700402819
Energy: 3.9780222762408006
Energy: 5.356857423197259
Energy: 3.774771200559129
Energy: 3.8121533147645175
Energy: 3.774771200559129
Energy: 4.596217071718652
Energy: 3.6557838265270846
Energy: 3.7728440853257363
Energy: 3.655783826530828

minimum gb energy = 3.626333692346696 eV
minimum distance =  2.18806728415622 Angstroms
sigma value = 9


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

Energy: 3.4993759539630953
Energy: 3.5002754653093264
Energy: 9.48860557945558
Energy: 3.5002754653093264
Energy: 3.5012058771986116
Energy: 3.72413709396463
Energy: 3.721195854485648
Energy: 3.7241370939668625
Energy: 3.9055667241289873
Energy: 3.9101275683026047
Energy: 3.9191368525030743
Energy: 3.910127568304837
Energy: 3.722144293524373
Energy: 3.722423142853827
Energy: 3.721341682245769
Energy: 3.722423142853827
Energy: 3.719738200568218
Energy: 3.7221699269971107
Energy: 3.9176711322640427
Energy: 3.7221699269948783
Energy: 6.468394231404779
Energy: 3.7224644281437227
Energy: 3.722410541435193
Energy: 3.7224644281437227
Energy: 3.72124298388936
Energy: 3.721954370161937
Energy: 3.7196424249035505
Energy: 3.721954370161937
Energy: 3.7231434828040397
Energy: 3.72353548022721
Energy: 5.628267726518674
Energy: 3.723535480229443
Energy: 4.567417311654861
Energy: 3.7206123674599394
Energy: 3.4987059107755867
Energy: 3.7206123674599394
Energy: 4.567712805222287
Energy: 3.498715476888757
Energy: 3.500468963263438
Energy: 3.498715476888757
Energy: 3.723736836294375
Energy: 4.153603139007566
Energy: 5.629034533469526
Energy: 4.153603139007566
Energy: 3.7224099371709265
Energy: 3.5039901082792153
Energy: 3.723109659339413
Energy: 3.5039901082792153
Energy: 4.567726068863273
Energy: 3.7222274833030964
Energy: 3.72358141595679
Energy: 3.7222274833030964
Energy: 3.722360601469187
Energy: 3.9102423604334056
Energy: 3.7219400787973984
Energy: 3.910242360428941
Energy: 3.7235817298795366
Energy: 3.7222299267106056
Energy: 4.56772606886104
Energy: 3.7222299267106056
Energy: 3.7227762588053492
Energy: 3.503797646396434
Energy: 3.72251209992194
Energy: 3.503797646396434
Energy: 5.629016509573422
Energy: 4.153303107694492
Energy: 3.723837826975509
Energy: 4.15330310769226
Energy: 3.500431079579092
Energy: 3.4987014419575275
Energy: 4.567712805220055
Energy: 3.4987014419575275
Energy: 3.4987134737586167
Energy: 3.72056244331673
Energy: 4.567417311654861
Energy: 3.72056244331673
Energy: 5.62840121762552
Energy: 3.7234379639239306
Energy: 3.7231984104013733
Energy: 3.7234379639239306
Energy: 3.719642071688247
Energy: 3.7219973842552343
Energy: 3.721236172379695
Energy: 3.7219973842552343

minimum gb energy = 3.4987014419575275 eV
minimum distance =  2.18003088362961 Angstroms
sigma value = 25


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

Energy: 3.7606144607530694
Energy: 4.350856892821984
Energy: 8.726827426834918
Energy: 4.350856892810941
Energy: 4.7574343918284585
Energy: 4.079352589195418
Energy: 3.8587687089553953
Energy: 4.079352589195418
Energy: 4.363706328111993
Energy: 3.91619444352528
Energy: 3.918257610514039
Energy: 3.91619444352528
Energy: 3.6469274014756086
Energy: 4.161215068995452
Energy: 3.858742948249157
Energy: 4.161215068995452
Energy: 4.159988065947786
Energy: 4.078789678045806
Energy: 5.074371046657375
Energy: 4.078789678045806
Energy: 5.346730499119317
Energy: 3.8666796165661697
Energy: 3.8639906003116757
Energy: 3.8666796165661697
Energy: 4.331189904797193
Energy: 4.370686637290964
Energy: 3.8643355776447295
Energy: 4.370686637290964
Energy: 4.158603618215184
Energy: 4.328086540373974
Energy: 5.069917811725938
Energy: 4.328086540373974
Energy: 4.326448908906427
Energy: 3.8675010457864194
Energy: 3.864482241982273
Energy: 3.8675010457864194
Energy: 4.162151683192464
Energy: 3.867746896544818
Energy: 3.865363656951975
Energy: 3.867746896539297
Energy: 4.159104153847836
Energy: 4.162878156134852
Energy: 5.48307851249773
Energy: 4.162878156134852
Energy: 4.15796361996377
Energy: 3.8644420886116193
Energy: 3.861785943625121
Energy: 3.8644420886143798
Energy: 5.102844318601407
Energy: 3.8603684812540715
Energy: 3.8627913717598803
Energy: 3.8603684812540715
Energy: 4.899640796542851
Energy: 4.0820177514585625
Energy: 4.644856280629246
Energy: 4.082017751461323
Energy: 4.373957143406591
Energy: 4.082910292700927
Energy: 4.64775518274537
Energy: 4.082910292698165
Energy: 4.7641545970188375
Energy: 3.8577130798392436
Energy: 3.8617495872677075
Energy: 3.8577130798392436
Energy: 4.160537594105854
Energy: 3.865339307236266
Energy: 3.8630035722327833
Energy: 3.865339307236266

minimum gb energy = 3.6469274014756086 eV
minimum distance =  2.17882572626459 Angstroms
sigma value = 17


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

Energy: 4.61371054448261
Energy: 3.866536275422692
Energy: 8.146362277544174
Energy: 3.866536275422692
Energy: 4.655182323739605
Energy: 4.205112481525761
Energy: 4.404460570433509
Energy: 4.2051124815273235
Energy: 4.438742470300511
Energy: 4.238031180595982
Energy: 4.039081313024504
Energy: 4.238031180597546
Energy: 4.064203405103212
Energy: 4.060918164376155
Energy: 4.214839628990395
Energy: 4.060918164376155
Energy: 4.03935197997133
Energy: 4.201019450070304
Energy: 4.706089161047535
Energy: 4.201019450071867
Energy: 4.918075142656446
Energy: 3.9179219298365076
Energy: 4.0390824216640935
Energy: 3.917921929830324
Energy: 4.446310371488245
Energy: 4.043565521531133
Energy: 4.598197148406723
Energy: 4.043565521532696
Energy: 4.162044828553568
Energy: 4.060712190392432
Energy: 4.8895244265222075
Energy: 4.060712190397124
Energy: 4.160617067415834
Energy: 4.25436686537612
Energy: 3.9424342220791333
Energy: 4.2543668653776825
Energy: 4.713747391700455
Energy: 3.918378962720652
Energy: 4.250976045325437
Energy: 3.9183789627253423
Energy: 4.128618604325309
Energy: 4.120609364795591
Energy: 4.911677745798362
Energy: 4.120609364797155
Energy: 4.117417924186249
Energy: 4.44088812176251
Energy: 4.216464579193102
Energy: 4.44088812176251
Energy: 4.708159146542796
Energy: 4.38981851305844
Energy: 4.217537576424893
Energy: 4.389818513060003
Energy: 4.116321059624974
Energy: 4.124076642521233
Energy: 4.38957145782382
Energy: 4.124076642519668
Energy: 4.117902640580217
Energy: 4.040834737771517
Energy: 4.9151172142486965
Energy: 4.040834737769954
Energy: 5.044271935264355
Energy: 4.2559833687001065
Energy: 3.9161728025067046
Energy: 4.255983368698542
Energy: 4.166940961664246
Energy: 4.435228353593119
Energy: 4.249251374350214
Energy: 4.435228353594682
Energy: 4.167359851490038
Energy: 4.442926975926773
Energy: 4.6906212652078425
Energy: 4.442926975931464
Energy: 4.447817465133035
Energy: 4.308793269871259
Energy: 4.340418502571293
Energy: 4.308793269872822
Energy: 4.915726068767705
Energy: 3.9179716345020656
Energy: 4.594152677943515
Energy: 3.9179716345036293
Energy: 4.042552767194635
Energy: 4.44298006899602
Energy: 4.918786575694398
Energy: 4.442980068994457
Energy: 4.040091606074602
Energy: 4.433019809889496
Energy: 4.215220570718428
Energy: 4.4330198098879325
Energy: 4.891394364228339
Energy: 4.21327588292833
Energy: 4.221912130973541
Energy: 4.213275882929893
Energy: 4.514920011537508
Energy: 3.915997700730473
Energy: 4.673252169715638
Energy: 3.9159977007289095
Energy: 4.517628651158914
Energy: 3.9162848458556914
Energy: 4.675968557955222
Energy: 3.9162848458572554
Energy: 4.757939205485882
Energy: 4.214587547611411
Energy: 4.213910038194829
Energy: 4.214587547614538
Energy: 4.03807782532357
Energy: 4.2528324266367195
Energy: 4.222360944613075
Energy: 4.2528324266382835
Energy: 4.038893160613572
Energy: 4.039861957859071
Energy: 5.152394601357731
Energy: 4.039861957855944
Energy: 4.437171737705421
Energy: 3.918295634185678
Energy: 4.596642892364699
Energy: 3.918295634188805
Energy: 4.444863878691591
Energy: 3.9194338807806233
Energy: 4.036987055813297
Energy: 3.9194338807821874

minimum gb energy = 3.866536275422692 eV
minimum distance =  2.16460343525335 Angstroms
sigma value = 53


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

Energy: 4.3991585473846735
Energy: 4.394661802271438
Energy: 9.161806696240218
Energy: 4.394661802275038
Energy: 4.360947985836107
Energy: 4.612018782155084
Energy: 4.382388579375208
Energy: 4.612018782155084
Energy: 4.370071226596205
Energy: 4.36338350865504
Energy: 4.4193783627512175
Energy: 4.363383508658639
Energy: 4.419307305869586
Energy: 4.362967209198229
Energy: 4.369336288062764
Energy: 4.362967209198229
Energy: 4.382469594144873
Energy: 4.612057720570594
Energy: 4.360998838684091
Energy: 4.612057720570594
Energy: 9.161806696243818
Energy: 4.394661802275038
Energy: 4.399158547388272
Energy: 4.394661802271438
Energy: 4.382388579378808
Energy: 4.612018782155084
Energy: 4.360947985836107
Energy: 4.612018782155084
Energy: 4.4193783627512175
Energy: 4.363383508658639
Energy: 4.370071226693394
Energy: 4.363383508658639
Energy: 4.369336288048366
Energy: 4.362967209198229
Energy: 4.419307305869586
Energy: 4.362967209198229
Energy: 4.360998838687691
Energy: 4.612057720570594
Energy: 4.382469594144873
Energy: 4.612057720570594
Energy: 4.3991585473846735
Energy: 4.394661802275038
Energy: 9.161806696229421
Energy: 4.394661802275038
Energy: 4.360947985836107
Energy: 4.612018782155084
Energy: 4.382388579375208
Energy: 4.6120187821586835
Energy: 4.370071226819299
Energy: 4.363383508658639
Energy: 4.4193783627512175
Energy: 4.36338350865504

minimum gb energy = 4.360947985836107 eV
minimum distance =  2.14761564668538 Angstroms
sigma value = 9


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

Energy: 4.775908382308794
Energy: 4.447332352061678
Energy: 7.769337608157828
Energy: 4.447332352060346
Energy: 5.163775562390786
Energy: 4.430356152933243
Energy: 4.839777647426122
Energy: 4.430356152931911
Energy: 4.69340449722945
Energy: 4.480444559450069
Energy: 4.486601229632952
Energy: 4.480444559454067
Energy: 4.472953741622388
Energy: 4.617928104257814
Energy: 4.79364919156548
Energy: 4.617928104252485
Energy: 4.663060250508826
Energy: 4.383612496066352
Energy: 5.249171786424892
Energy: 4.383612496067685
Energy: 5.449903872324554
Energy: 4.495881157152819
Energy: 4.820857083539349
Energy: 4.49588115714749
Energy: 4.652834364321243
Energy: 4.6317953467347195
Energy: 5.242022663865747
Energy: 4.631795346730722
Energy: 4.385788220516324
Energy: 4.546787294168602
Energy: 4.631893727998288
Energy: 4.54678729417381
Energy: 4.652843847220785
Energy: 4.483929497413942
Energy: 4.609673558387315
Energy: 4.483929497415274
Energy: 4.858010376012595
Energy: 4.482697480251824
Energy: 4.825479037667686
Energy: 4.482697480251824
Energy: 4.366314997788496
Energy: 4.444906851473118
Energy: 5.3926788401738355
Energy: 4.444906851467788
Energy: 5.215373355675891
Energy: 4.656268962284067
Energy: 4.443609823035756
Energy: 4.656268962281403
Energy: 4.793529252665992
Energy: 4.440520230201249
Energy: 4.440459926448543
Energy: 4.440520230202583
Energy: 4.691320537097031
Energy: 4.625050089391435
Energy: 5.015138235447317
Energy: 4.625050089394099
Energy: 4.6639373899166054
Energy: 4.552032573954175
Energy: 4.43990365738621
Energy: 4.552032573960836
Energy: 5.4704247377161535
Energy: 4.443397348728073
Energy: 4.446324440984248
Energy: 4.443397348724076
Energy: 4.869536047868044
Energy: 4.451746567591521
Energy: 5.411830724353062
Energy: 4.451746567594186
Energy: 4.3733846339181985
Energy: 4.449653756159912
Energy: 4.8350028105326865
Energy: 4.449653756159912
Energy: 5.251347391294664
Energy: 4.6201955755149156
Energy: 4.64100368354492
Energy: 4.620195575518912
Energy: 4.55016910529799
Energy: 4.446480823426022
Energy: 4.600867289911422
Energy: 4.446480823427353
Energy: 4.384250724787203
Energy: 4.554378896235639
Energy: 5.467440971653334
Energy: 4.554378896238304
Energy: 5.21001137523756
Energy: 4.391788039046233
Energy: 4.7789296177813565
Energy: 4.391788039042236
Energy: 4.878717443053332
Energy: 4.380109754673943
Energy: 4.782487921065814
Energy: 4.38010975467794
Energy: 4.668860712186924
Energy: 4.654619167073573
Energy: 5.321627952201427
Energy: 4.654619167074905
Energy: 4.471446264476215
Energy: 4.555937474714845
Energy: 4.485451668331068
Energy: 4.555937474718841
Energy: 5.22031816781087
Energy: 4.70156217199661
Energy: 4.483063457935768
Energy: 4.701562172000607
Energy: 4.991204347360594
Energy: 4.3320342730764425
Energy: 5.350299954965388
Energy: 4.332034273073779
Energy: 4.728178813568994
Energy: 4.333575379048038
Energy: 5.355077181058183
Energy: 4.333575379041377
Energy: 5.251108763849772
Energy: 4.703449054433757
Energy: 4.52022667171725
Energy: 4.703449054432426
Energy: 4.470612894424427
Energy: 4.557310443594206
Energy: 4.483916998260401
Energy: 4.5573104435915415
Energy: 4.669376177638142
Energy: 4.623264494855602
Energy: 5.270939668018185
Energy: 4.623264494856933
Energy: 5.008486726466629
Energy: 4.394594527629581
Energy: 4.776270059668466
Energy: 4.394594527633578
Energy: 5.4704066595066045
Energy: 4.3931110502800435
Energy: 4.775136040338549
Energy: 4.393111050278711
Energy: 4.384445506060771
Energy: 4.556575945583293
Energy: 5.464494250767067
Energy: 4.556575945584625
Energy: 4.550151753850736
Energy: 4.448761839539483
Energy: 4.604273717359256
Energy: 4.44876183954348

minimum gb energy = 4.332034273073779 eV
minimum distance =  2.11541806783255 Angstroms
sigma value = 73


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

Energy: 5.014429954117438
Energy: 4.446166030698363
Energy: 8.273512482381648
Energy: 4.446166030696248
Energy: 4.909148660726949
Energy: 4.668096684964064
Energy: 4.912099227231886
Energy: 4.668096684966178
Energy: 4.709406638172086
Energy: 4.773509187805482
Energy: 4.433305976794348
Energy: 4.773509187805482
Energy: 4.70469814893117
Energy: 4.4469554185055085
Energy: 4.777178220812641
Energy: 4.4469554185055085
Energy: 5.287554164186306
Energy: 4.44911108661826
Energy: 5.124798939493371
Energy: 4.44911108661826
Energy: 6.1543100046926655
Energy: 4.448866213900502
Energy: 4.272502862376103
Energy: 4.448866213900502
Energy: 4.446457629555923
Energy: 4.790906609503433
Energy: 5.126042954177438
Energy: 4.790906609503433
Energy: 4.450089741866543
Energy: 4.452108926034121
Energy: 5.18879119567176
Energy: 4.452108926034121
Energy: 5.508502405506321
Energy: 4.778974296485049
Energy: 4.8950393843320095
Energy: 4.778974296485049
Energy: 4.447639968189493
Energy: 4.7773424469181025
Energy: 4.901872972304587
Energy: 4.777342446915989
Energy: 4.449453719796823
Energy: 4.449036605027667
Energy: 6.180483247750802
Energy: 4.449036605025554
Energy: 5.518632277033529
Energy: 4.448238779199707
Energy: 5.129007528438426
Energy: 4.448238779199707
Energy: 5.286299498722686
Energy: 4.448976946704414
Energy: 4.267970926864907
Energy: 4.448976946704414
Energy: 4.7087563242539145
Energy: 4.705179811759163
Energy: 5.76489165811728
Energy: 4.705179811759163
Energy: 4.703214645143205
Energy: 4.449286599244793
Energy: 4.77440529317632
Energy: 4.449286599244793
Energy: 5.281253273478068
Energy: 4.774822527330422
Energy: 4.429821089233712
Energy: 4.774822527330422
Energy: 4.910698303139259
Energy: 4.267777606414801
Energy: 5.930749010662472
Energy: 4.267777606416915
Energy: 4.9091141791618425
Energy: 4.2677681702305765
Energy: 5.947587864539372
Energy: 4.2677681702305765
Energy: 5.640307759505101
Energy: 4.77497714569274
Energy: 4.77445196459281
Energy: 4.77497714569274
Energy: 4.703136597043074
Energy: 4.448778247597117
Energy: 4.4301068444115055
Energy: 4.448778247597117
Energy: 4.789787422934178
Energy: 4.709187069957867
Energy: 5.843305724461854
Energy: 4.709187069957867
Energy: 5.285413379186518
Energy: 4.449208871397628
Energy: 4.26800356600146
Energy: 4.449208871397628

minimum gb energy = 4.2677681702305765 eV
minimum distance =  2.10878203861534 Angstroms
sigma value = 7


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

Energy: 5.2751290994961035
Energy: 4.3509998151772855
Energy: 8.213967988989378
Energy: 4.350999815174296
Energy: 5.087210027677505
Energy: 4.4047658691896
Energy: 4.703626815740925
Energy: 4.404765869188105
Energy: 4.505008087309404
Energy: 4.504764974910947
Energy: 4.513769271279532
Energy: 4.504764974912442
Energy: 4.730119224407585
Energy: 4.20143390259157
Energy: 4.506383054246067
Energy: 4.20143390259157
Energy: 5.172313577476705
Energy: 4.504804828637134
Energy: 4.202313074184455
Energy: 4.50480482863265
Energy: 6.45952799739048
Energy: 4.204787153045084
Energy: 4.21141622240395
Energy: 4.204787153046579
Energy: 4.2018667867592345
Energy: 4.638488268467382
Energy: 5.4457988079110144
Energy: 4.638488268468876
Energy: 4.211053304689453
Energy: 4.204908768207653
Energy: 5.041925877948785
Energy: 4.204908768207653
Energy: 5.444657029942493
Energy: 4.514898558468964
Energy: 4.5080055534343115
Energy: 4.514898558467469
Energy: 4.507522673219605
Energy: 4.205856866169179
Energy: 4.729691979710414
Energy: 4.205856866169179
Energy: 4.506172297358497
Energy: 4.517190593709741
Energy: 5.022503694916839
Energy: 4.517190593709741
Energy: 6.155396795560024
Energy: 4.205780660271012
Energy: 5.096958547140718
Energy: 4.205780660271012
Energy: 6.175394572548542
Energy: 4.214278133331713
Energy: 5.085492659317094
Energy: 4.214278133331713
Energy: 4.506907200370616
Energy: 4.50645625842376
Energy: 5.6833394179304815
Energy: 4.506456258422264
Energy: 4.5065444724631405
Energy: 4.214386102237765
Energy: 4.727935739224581
Energy: 4.214386102239259
Energy: 5.570691085270442
Energy: 5.025004395787637
Energy: 4.504693032594562
Energy: 5.025004395787637
Energy: 4.2008905431178665
Energy: 4.21182901946388
Energy: 5.170337150672812
Energy: 4.21182901946687
Energy: 4.202049058913333
Energy: 4.509587052743066
Energy: 5.584493307867799
Energy: 4.5095870527445605
Energy: 6.457409986262325
Energy: 4.212533466352401
Energy: 4.201152834070417
Energy: 4.2125334663553895
Energy: 5.171313270553592
Energy: 4.509999389778075
Energy: 4.201736615715638
Energy: 4.50999938977658
Energy: 4.708963177840621
Energy: 4.70674410079511
Energy: 4.7083058434757445
Energy: 4.70674410079511
Energy: 4.505933372479848
Energy: 4.50961132587806
Energy: 4.50760353197518
Energy: 4.50961132587806
Energy: 5.086152462440939
Energy: 4.6093979684879525
Energy: 4.5073705397117525
Energy: 4.6093979684879525
Energy: 5.0868982858393945
Energy: 4.200611519172898
Energy: 6.0031826373817445
Energy: 4.200611519172898
Energy: 5.088589187480963
Energy: 4.20083406605813
Energy: 4.738522552733429
Energy: 4.200834066056635
Energy: 5.0230882680750115
Energy: 4.508968238340238
Energy: 4.507167450798647
Energy: 4.508968238337249
Energy: 4.745612989463585
Energy: 4.2008601004102815
Energy: 4.508565938652273
Energy: 4.2008601004102815
Energy: 5.170363172916162
Energy: 4.507896830695189
Energy: 5.446207614844613
Energy: 4.507896830696684
Energy: 5.025286448616782
Energy: 4.200857640700489
Energy: 4.200939949235967
Energy: 4.200857640700489
Energy: 5.444991387330595
Energy: 4.65773499947433
Energy: 5.445089528106467
Energy: 4.65773499947134
Energy: 4.200944931113257
Energy: 4.200864197215005
Energy: 5.0252864486197035
Energy: 4.200864197216432

minimum gb energy = 4.200611519172898 eV
minimum distance =  2.12957574765024 Angstroms
sigma value = 29


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

Energy: 3.6121032769575843
Energy: 4.17385075127021
Energy: 8.883447041659934
Energy: 4.173850751268648
Energy: 5.319454827386154
Energy: 4.073911485204162
Energy: 4.162312034719389
Energy: 4.0739114852036415
Energy: 5.324067397502186
Energy: 4.017499812199021
Energy: 4.018222391270086
Energy: 4.017499812199541
Energy: 5.315315907963009
Energy: 4.17483426012338
Energy: 4.163484435765459
Energy: 4.1748342601223385
Energy: 5.327760564824469
Energy: 4.01838146353397
Energy: 4.018351938362785
Energy: 4.018381463532986
Energy: 5.324134388860804
Energy: 4.01793194514958
Energy: 4.017759268791267
Energy: 4.017931945151662
Energy: 5.31182192583238
Energy: 4.017417785492711
Energy: 6.715180465028724
Energy: 4.017417785491728
Energy: 3.6139400664197185
Energy: 4.017399930923519
Energy: 6.717540503263384
Energy: 4.017399930922013
Energy: 5.332775140026133
Energy: 4.0187994295467275
Energy: 4.018431109648577
Energy: 4.018799429548232

minimum gb energy = 3.6121032769575843 eV
minimum distance =  2.16900893509582 Angstroms
sigma value = 5


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

Energy: 4.469278017393254
Energy: 4.097298060849669
Energy: 8.012740796929092
Energy: 4.097298060851082
Energy: 4.4129161933535155
Energy: 4.094810627262547
Energy: 4.410416481960714
Energy: 4.094810627263959
Energy: 4.503152037666118
Energy: 4.315151002921503
Energy: 4.289372965285025
Energy: 4.315151002921503
Energy: 4.500203668672519
Energy: 4.396113266952643
Energy: 4.541367265012868
Energy: 4.3961132669568785
Energy: 4.176653787566087
Energy: 4.398942066982983
Energy: 4.273454566113785
Energy: 4.398942066984394
Energy: 4.722327588488879
Energy: 4.560928361605723
Energy: 4.261614287540639
Energy: 4.560928361602898
Energy: 4.407278009641723
Energy: 4.292502160390779
Energy: 4.578964787257914
Energy: 4.292502160392192
Energy: 4.406846669933085
Energy: 4.292892289835552
Energy: 4.609375645157614
Energy: 4.292892289838376
Energy: 4.721818475067416
Energy: 4.14193621142151
Energy: 4.30693584439384
Energy: 4.141936211420099
Energy: 4.680874430370654
Energy: 4.142505499869
Energy: 4.306984911779217
Energy: 4.142505499864765
Energy: 4.331727437045015
Energy: 4.332361983422979
Energy: 4.612293218052158
Energy: 4.332361983414509
Energy: 4.333838647706138
Energy: 4.336901336295804
Energy: 4.323966155845483
Energy: 4.336901336290158
Energy: 4.360718391586702
Energy: 4.601673875121046
Energy: 4.311897764265938
Energy: 4.601673875115398
Energy: 4.143012720535591
Energy: 4.398314496625779
Energy: 4.314031222195667
Energy: 4.398314496624367
Energy: 4.281992710607755
Energy: 4.283094438455536
Energy: 4.450534587909408
Energy: 4.283094438454125
Energy: 4.66689905911697
Energy: 4.160284757076052
Energy: 4.313861383811625
Energy: 4.160284757074641
Energy: 4.269612622192329
Energy: 4.279754425757894
Energy: 4.738858503347303
Energy: 4.279754425757894
Energy: 4.230628751328372
Energy: 4.206606278989611
Energy: 5.0721125850239215
Energy: 4.206606278986787
Energy: 4.411650703721013
Energy: 4.243522022282235
Energy: 4.31684580333679
Energy: 4.24352202228506
Energy: 4.406186018745202
Energy: 4.327860672906952
Energy: 4.241663456649304
Energy: 4.327860672909775
Energy: 4.41528964724219
Energy: 4.393349275901392
Energy: 4.500518278245944
Energy: 4.393349275901392
Energy: 4.369574381371341
Energy: 4.3980397774968765
Energy: 4.199416183895646
Energy: 4.3980397774968765
Energy: 4.502102088686185
Energy: 4.4008407168320325
Energy: 4.196493728684937
Energy: 4.400840716834856
Energy: 4.635930868593193
Energy: 4.096844722301117
Energy: 4.56823915006945
Energy: 4.0968447222940565
Energy: 4.6353590881189835
Energy: 4.0672038607218015
Energy: 4.569318381360226
Energy: 4.067203860711919
Energy: 4.324198075859815
Energy: 4.397154781130462
Energy: 4.19767606867698
Energy: 4.397154781136108
Energy: 4.501735944097571
Energy: 4.399152346006819
Energy: 4.195438691050867
Energy: 4.399152346002584
Energy: 4.399079571667492
Energy: 4.407634053423519
Energy: 4.5677535739842785
Energy: 4.407634053415047
Energy: 4.4179446904743385
Energy: 4.344183365733521
Energy: 4.245914719293884
Energy: 4.344183365730697
Energy: 4.282743096452637
Energy: 4.7097779407553935
Energy: 4.448520645570267
Energy: 4.709777940756806
Energy: 4.40902124145998
Energy: 4.191685394601568
Energy: 4.566862637533256
Energy: 4.191685394601568
Energy: 4.419045340465315
Energy: 4.156162660575229
Energy: 4.520067145173747
Energy: 4.156162660569581
Energy: 4.972204476743922
Energy: 4.1554476691086135
Energy: 4.31174280915914
Energy: 4.1554476691030935

minimum gb energy = 4.067203860711919 eV
minimum distance =  2.12803028097693 Angstroms
sigma value = 1


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

Energy: 4.246276861471861
Energy: 4.292027067990969
Energy: 8.537348432137069
Energy: 4.292027067990969
Energy: 3.9718866810882787
Energy: 4.444442425302331
Energy: 4.407686704484951
Energy: 4.444442425302331
Energy: 5.1322245996779685
Energy: 4.629656722541122
Energy: 4.660475637513678
Energy: 4.629656722541122
Energy: 4.40226019933308
Energy: 4.619024468741272
Energy: 4.470292588393625
Energy: 4.619024468741272
Energy: 4.2716332615614405
Energy: 4.010517193599721
Energy: 4.272348995603104
Energy: 4.010517193601673
Energy: 4.270620361618471
Energy: 4.403270906490207
Energy: 4.272160028894239
Energy: 4.403270906490207
Energy: 4.470425506246454
Energy: 4.623628671595687
Energy: 5.126767621878441
Energy: 4.623628671595687
Energy: 4.469932326785344
Energy: 4.619865594249022
Energy: 5.126253177112429
Energy: 4.619865594249022
Energy: 5.448290082163833
Energy: 3.961361804089482
Energy: 3.960278134051127
Energy: 3.961361804091434
Energy: 5.448290082161881
Energy: 3.9612719121972275
Energy: 3.9605128834864702
Energy: 3.9612719121991793
Energy: 4.4699051297383
Energy: 4.618931948271435
Energy: 5.126253177110477
Energy: 4.618931948269483
Energy: 4.470452769690054
Energy: 4.623578703623079
Energy: 5.126767621876489
Energy: 4.623578703623079
Energy: 4.2705741306958815
Energy: 4.403183678513512
Energy: 4.272064516877253
Energy: 4.4031836785154645
Energy: 4.271556982615699
Energy: 4.010377056200719
Energy: 4.27231395748054
Energy: 4.010377056200719
Energy: 4.402288477881712
Energy: 4.619039228577195
Energy: 4.4702609423325805
Energy: 4.619039228577195
Energy: 5.132224599679921
Energy: 4.629677755969945
Energy: 4.6604632528977055
Energy: 4.62967775597385
Energy: 3.971981310457836
Energy: 4.444412197664699
Energy: 4.4076536840255764
Energy: 4.444412197662746
Energy: 4.246276861471861
Energy: 4.292027067990969
Energy: 8.537348432131212
Energy: 4.292027067989017
Energy: 3.971886681090231
Energy: 4.444442425302331
Energy: 4.407686704481047
Energy: 4.444442425304283
Energy: 5.132224599676016
Energy: 4.629656722541122
Energy: 4.660475637513678
Energy: 4.629656722541122
Energy: 4.402260199335032
Energy: 4.619024468739319
Energy: 4.470292588391673
Energy: 4.619024468739319
Energy: 4.2716332615614405
Energy: 4.010517193599721
Energy: 4.272348995605056
Energy: 4.010517193599721
Energy: 4.270620361614567
Energy: 4.403270906490207
Energy: 4.272160028896192
Energy: 4.403270906488255
Energy: 4.470425506248406
Energy: 4.623628671595687
Energy: 5.126767621878441
Energy: 4.623628671593735

minimum gb energy = 3.960278134051127 eV
minimum distance =  2.14409342979607 Angstroms
sigma value = 17


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

Energy: 4.712368950671003
Energy: 4.0445007508393696
Energy: 7.834483503170418
Energy: 4.044500750841784
Energy: 4.112954359650777
Energy: 4.156663179347109
Energy: 4.426295270446781
Energy: 4.156663179354348
Energy: 4.514012890612931
Energy: 4.141625455895759
Energy: 4.327297903641021
Energy: 4.1416254558933465
Energy: 4.334792775452914
Energy: 4.32781128427823
Energy: 4.576664180524551
Energy: 4.32781128428547
Energy: 4.3124741296476
Energy: 4.48266203760247
Energy: 4.345739823925119
Energy: 4.48266203760247
Energy: 4.371533845330704
Energy: 4.333335912213571
Energy: 4.335621922637283
Energy: 4.333335912219604
Energy: 4.112154617705885
Energy: 4.560958837783671
Energy: 4.385929614226084
Energy: 4.560958837775225
Energy: 4.112383214943506
Energy: 4.339856431686625
Energy: 4.470786693102068
Energy: 4.339856431681909
Energy: 4.494177698599703
Energy: 4.150836527381272
Energy: 4.440948788146521
Energy: 4.150836527384891
Energy: 4.4819377282860735
Energy: 4.118696043959022
Energy: 4.441339200244923
Energy: 4.118696043957815
Energy: 4.174767063624249
Energy: 4.2020859273381665
Energy: 4.470966157097274
Energy: 4.202085927341786
Energy: 4.174873166515401
Energy: 4.127641479222533
Energy: 4.4727079697643575
Energy: 4.127641479214087
Energy: 4.486345599725017
Energy: 4.216686370495628
Energy: 4.213311817395976
Energy: 4.2166863704895965
Energy: 4.33750739392229
Energy: 4.487840244597499
Energy: 4.213220825635211
Energy: 4.48784024459388
Energy: 4.331879469654429
Energy: 4.350735597075142
Energy: 4.226119526942166
Energy: 4.350735597076347
Energy: 4.338991670398601
Energy: 4.445386159010119
Energy: 4.2351464356127435
Energy: 4.445386159014946
Energy: 4.523349055037518
Energy: 4.213987852614063
Energy: 4.466865399657913
Energy: 4.213987852610444
Energy: 4.178368722906271
Energy: 4.0796404461358335
Energy: 4.768167226881691
Energy: 4.07964044613342
Energy: 4.282636974089049
Energy: 4.121699094746734
Energy: 4.2744987043861125
Energy: 4.121699094747941
Energy: 4.477662063371984
Energy: 4.068171274506639
Energy: 4.129499246519667
Energy: 4.0681712744994
Energy: 4.339851165481308
Energy: 4.34967277597388
Energy: 4.189921417930007
Energy: 4.349672775972673
Energy: 4.367748286763662
Energy: 4.126430274080841
Energy: 4.4078244262723745
Energy: 4.1264302740760135
Energy: 4.379324037364662
Energy: 4.32853626042382
Energy: 4.3806559981302495
Energy: 4.328536260429853
Energy: 4.2216373510033
Energy: 4.256051406902301
Energy: 4.232307483692105
Energy: 4.256051406904714
Energy: 4.206987464708548
Energy: 4.352079971951731
Energy: 4.510476617583455
Energy: 4.352079971951731
Energy: 4.523724322115066
Energy: 4.1691242070182275
Energy: 4.04431504399628
Energy: 4.169124207008575
Energy: 4.202927608638524
Energy: 4.236389944737744
Energy: 4.254538522553232
Energy: 4.236389944734125
Energy: 4.396242393628857
Energy: 4.09993443599451
Energy: 4.524429313617319
Energy: 4.099934435986063
Energy: 4.396144030443879
Energy: 4.108193948591029
Energy: 4.5106752702241
Energy: 4.108193948587518
Energy: 4.512723306309738
Energy: 4.167474001287441
Energy: 4.044493654260909
Energy: 4.167474001289855
Energy: 4.524129487781342
Energy: 4.234464670463945
Energy: 4.25448076091434
Energy: 4.234464670462738
Energy: 4.222275444780394
Energy: 4.352884979173965
Energy: 4.349975338341649
Energy: 4.352884979173965
Energy: 4.209411439395766
Energy: 4.2182389521582895
Energy: 4.230307686011004
Energy: 4.2182389521582895
Energy: 4.3852136412709
Energy: 4.217906188413071
Energy: 4.396425933686052
Energy: 4.217906188409451
Energy: 4.119145932006181
Energy: 4.116774024484097
Energy: 4.498815284992741
Energy: 4.116774024488923
Energy: 4.307906811697082
Energy: 4.135573159618477
Energy: 4.442321117797668
Energy: 4.135573159622096
Energy: 4.740098660593015
Energy: 4.071634291996693
Energy: 4.128554782284184
Energy: 4.0716342920027255
Energy: 4.526045099249414
Energy: 4.171064380461259
Energy: 4.183835124027224
Energy: 4.1710643804648795

minimum gb energy = 4.04431504399628 eV
minimum distance =  2.15401461992535 Angstroms
sigma value = 89


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

Energy: 4.702923879531213
Energy: 3.90252126362533
Energy: 8.068493478779555
Energy: 3.90252126362533
Energy: 4.169572225939341
Energy: 4.333221016148988
Energy: 4.564449984702785
Energy: 4.3332210161521445
Energy: 5.119769155336385
Energy: 4.101028694661699
Energy: 4.096794242779465
Energy: 4.101028694658614
Energy: 4.242422489822605
Energy: 4.240478978318084
Energy: 4.674748153846052
Energy: 4.240478978318084
Energy: 4.407969400014128
Energy: 4.409048874832802
Energy: 4.449944941468574
Energy: 4.409048874832802
Energy: 4.23822380101526
Energy: 5.006154479475641
Energy: 4.448974705068233
Energy: 5.006154479475641
Energy: 4.2379596644874855
Energy: 3.8612815672738443
Energy: 4.45335897623856
Energy: 3.8612815672738443
Energy: 4.239921389324847
Energy: 4.238518566326305
Energy: 5.001086201881645
Energy: 4.2385185663231475
Energy: 5.115419993353742
Energy: 4.4120214504501645
Energy: 3.8583226874365644
Energy: 4.4120214504501645
Energy: 4.237876917808974
Energy: 4.4076110936322745
Energy: 3.858758147902667
Energy: 4.4076110936322745
Energy: 4.198642486785662
Energy: 3.976764655545067
Energy: 5.001796871621539
Energy: 3.976764655545067
Energy: 4.198720988181624
Energy: 3.860219156837921
Energy: 5.001005299344966
Energy: 3.8602191568347637
Energy: 5.116129808850476
Energy: 4.411243635173455
Energy: 3.858879620624037
Energy: 4.411243635173455
Energy: 5.117265065262091
Energy: 4.240904761035054
Energy: 3.8582604203431874
Energy: 4.240904761035054
Energy: 4.238002239919665
Energy: 4.241452676413045
Energy: 4.682117977427819
Energy: 4.241452676413045

minimum gb energy = 3.8582604203431874 eV
minimum distance =  2.16112541327066 Angstroms
sigma value = 13


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

Energy: 4.200489354496733
Energy: 3.9504056036584196
Energy: 7.294176588509308
Energy: 3.9504056036584196
Energy: 4.1841699459961195
Energy: 3.9284983860474516
Energy: 3.9668614922775447
Energy: 3.928498386044805
Energy: 4.740316918234633
Energy: 4.28846702843706
Energy: 4.227517381979679
Energy: 4.288467028438382
Energy: 4.179748089287888
Energy: 4.286170302629178
Energy: 4.00589184369296
Energy: 4.286170302627855
Energy: 4.082541107817499
Energy: 4.41695344054527
Energy: 4.358753318288034
Energy: 4.416953440543947
Energy: 4.230954340885239
Energy: 4.41767062807121
Energy: 4.174282232864966
Energy: 4.417670628072534
Energy: 4.127047937059383
Energy: 4.303646806267388
Energy: 4.2491345133189675
Energy: 4.303646806267388
Energy: 4.13073957859592
Energy: 4.186826310029942
Energy: 4.126188726070013
Energy: 4.186826310029942
Energy: 4.372853888562114
Energy: 4.4144938880634115
Energy: 3.9286472503333205
Energy: 4.4144938880634115
Energy: 4.439850667475668
Energy: 4.408006559300999
Energy: 4.221958070969229
Energy: 4.408006559299676
Energy: 4.002664336576451
Energy: 4.304071545467123
Energy: 4.736337536137603
Energy: 4.304071545465799
Energy: 4.002513202205708
Energy: 4.313398221712522
Energy: 4.126781952001444
Energy: 4.313398221711199
Energy: 4.5261881351403295
Energy: 3.9607428283454706
Energy: 3.9645098903552167
Energy: 3.960742828352087
Energy: 4.294076423343079
Energy: 3.9308728955291157
Energy: 4.3676863301748465
Energy: 3.9308728955224996
Energy: 4.0034367864093285
Energy: 4.303359067394627
Energy: 4.723590998341749
Energy: 4.303359067394627
Energy: 4.002280938974606
Energy: 4.314716276203973
Energy: 4.736965990799506
Energy: 4.314716276203973
Energy: 4.531162889547304
Energy: 4.412838960693835
Energy: 3.9295643965892024
Energy: 4.412838960693835
Energy: 4.357610660540068
Energy: 4.4109989462641925
Energy: 4.222067206067603
Energy: 4.410998946268162
Energy: 4.127752866154423
Energy: 4.301470618370303
Energy: 4.135343853567197
Energy: 4.301470618370303
Energy: 4.13531923163266
Energy: 4.3013534791248365
Energy: 4.127857950467226
Energy: 4.30135347912219
Energy: 4.222133022331805
Energy: 4.4107272537411655
Energy: 4.357485927768818
Energy: 4.410727253739842
Energy: 3.9295298425599476
Energy: 4.41316208103689
Energy: 4.531162889531546
Energy: 4.413162081038213
Energy: 4.736965990800829
Energy: 4.314831329731754
Energy: 4.002374677069012
Energy: 4.314831329733077
Energy: 4.723590998343072
Energy: 4.303398926563174
Energy: 4.003194745217424
Energy: 4.303398926561851
Energy: 4.36802559562623
Energy: 3.9308995931185766
Energy: 4.293796372826237
Energy: 3.9308995931159303
Energy: 3.9649594292976165
Energy: 3.9606870532711342
Energy: 4.526188135137683
Energy: 3.9606870532631953
Energy: 4.126971567425193
Energy: 4.313486244829204
Energy: 4.001756895453476
Energy: 4.313486244830528
Energy: 4.7363375361309865
Energy: 4.304151083330962
Energy: 4.003269997330322
Energy: 4.304151083332165
Energy: 4.222109103684804
Energy: 4.4079458802031235
Energy: 4.438880412594924
Energy: 4.407945880204447
Energy: 3.9286487190453525
Energy: 4.414919463273729
Energy: 4.373414786677975
Energy: 4.414919463275052
Energy: 4.126207639651929
Energy: 4.1869021715670485
Energy: 4.130763728422741
Energy: 4.1869021715670485
Energy: 4.2491393005153055
Energy: 4.303527983876035
Energy: 4.127135139550676
Energy: 4.303527983873387
Energy: 4.174379430045657
Energy: 4.417576500976638
Energy: 4.231002453185019
Energy: 4.4175765009739925
Energy: 4.358725660756914
Energy: 4.41694572650213
Energy: 4.082576445068952
Energy: 4.41694572650213
Energy: 4.005743234283621
Energy: 4.285936639133296
Energy: 4.180000513683966
Energy: 4.285936639134619

minimum gb energy = 3.928498386044805 eV
minimum distance =  2.17485447731413 Angstroms
sigma value = 37


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

Energy: 4.357825430120908
Energy: 4.158438459137192
Energy: 7.029540656172036
Energy: 4.158438459137192
Energy: 3.975658293293399
Energy: 3.9735939437328325
Energy: 3.978268644723024
Energy: 3.9735939437328325
Energy: 4.835251160596396
Energy: 4.134081808137557
Energy: 4.445782976382895
Energy: 4.134081808137557
Energy: 4.180207417125329
Energy: 4.242528386336561
Energy: 4.04496141387977
Energy: 4.242528386338837
Energy: 4.147995676160621
Energy: 4.127398718487555
Energy: 4.667267666230378
Energy: 4.127398718487555
Energy: 4.259261946353359
Energy: 4.298425947158085
Energy: 4.19085383249436
Energy: 4.298425947158085
Energy: 4.177264201081535
Energy: 4.140783540393711
Energy: 4.426643238219704
Energy: 4.140783540393711
Energy: 4.1758437304634475
Energy: 4.702227845254298
Energy: 4.190265652001131
Energy: 4.702227845254298
Energy: 4.229872565606346
Energy: 4.128237879587996
Energy: 4.188973991984721
Energy: 4.128237879585719
Energy: 4.160755276486624
Energy: 4.298992659109589
Energy: 4.191572200912321
Energy: 4.298992659107314
Energy: 3.91568367730448
Energy: 4.136903094240072
Energy: 4.685755797699056
Energy: 4.136903094242348
Energy: 3.918448458588484
Energy: 4.299691321543852
Energy: 4.189660872944237
Energy: 4.2996913215461285
Energy: 4.833347460065105
Energy: 4.143713744512268
Energy: 3.9078026842201568
Energy: 4.143713744512268
Energy: 3.9781982335542567
Energy: 4.133072186339284
Energy: 3.980543390443297
Energy: 4.133072186339284
Energy: 3.854636783509856
Energy: 4.159069310569013
Energy: 4.663673873444587
Energy: 4.159069310566736
Energy: 3.9127061584581884
Energy: 3.9084145229549296
Energy: 4.265915023117165
Energy: 3.9084145229549296
Energy: 4.83423013308272
Energy: 4.1389708178706215
Energy: 3.9085592049480473
Energy: 4.138970817872898
Energy: 4.264066085456367
Energy: 4.134156423841601
Energy: 3.9765535583056546
Energy: 4.134156423843878
Energy: 3.9161020657533725
Energy: 4.136452681992658
Energy: 4.663957095375109
Energy: 4.136452681994935
Energy: 3.9173115088504358
Energy: 4.301726426985794
Energy: 4.666873719022125
Energy: 4.301726426985794

minimum gb energy = 3.854636783509856 eV
minimum distance =  2.13036748312493 Angstroms
sigma value = 25


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

Energy: 4.088195633533894
Energy: 3.8616774305138155
Energy: 6.029524694515344
Energy: 3.8616774305138155
Energy: 3.703332844477643
Energy: 3.745500000058307
Energy: 3.7716266679672743
Energy: 3.745500000056529
Energy: 4.288092360848369
Energy: 3.8482890978736415
Energy: 4.059018375603134
Energy: 3.8482890978754187
Energy: 3.794541821830955
Energy: 3.7945009455893923
Energy: 3.778419755288953
Energy: 3.7945009455893923
Energy: 3.8917995817804316
Energy: 3.8280462862149944
Energy: 4.199682877653141
Energy: 3.8280462862167712
Energy: 3.79748640890259
Energy: 3.9166604126238775
Energy: 3.9536282695255847
Energy: 3.9166604126256552
Energy: 3.9335074223216977
Energy: 3.8304996638136117
Energy: 3.9692756277370735
Energy: 3.8304996638136117
Energy: 3.9487003593984644
Energy: 3.9238369493129737
Energy: 4.066207405204305
Energy: 3.9238369493165295
Energy: 3.8816935343981593
Energy: 3.834211585535138
Energy: 3.9486054945314044
Energy: 3.834211585535138
Energy: 3.951589057198137
Energy: 4.129614021346503
Energy: 3.9544120764616726
Energy: 4.129614021346503
Energy: 3.792327219580428
Energy: 3.8261078356744957
Energy: 4.041729558504806
Energy: 3.8261078356709404
Energy: 3.9501177033230883
Energy: 3.921433240431176
Energy: 4.064529828597
Energy: 3.9214332404329535
Energy: 3.9496204087163242
Energy: 3.834013082459735
Energy: 3.770093124013637
Energy: 3.8340130824615133
Energy: 3.946482412642888
Energy: 3.923285053925531
Energy: 3.7738010540569755
Energy: 3.923285053925531
Energy: 3.7017689206928193
Energy: 3.834942159555363
Energy: 4.201170123332952
Energy: 3.834942159555363
Energy: 3.7921104860340047
Energy: 3.836802341972809
Energy: 3.770495413777594
Energy: 3.836802341972809
Energy: 4.2970803067836
Energy: 3.845406859638407
Energy: 3.7411660954594
Energy: 3.845406859640185
Energy: 3.781444498755578
Energy: 3.8047269614643455
Energy: 3.74059085937322
Energy: 3.8047269614661228
Energy: 3.7744261103444194
Energy: 3.8631188612033407
Energy: 4.203258930376998
Energy: 3.8631188612051184
Energy: 3.703599091090765
Energy: 3.8564833655642987
Energy: 3.7722423212807077
Energy: 3.8564833655625206
Energy: 4.287146625598143
Energy: 3.845321741840599
Energy: 3.7408108781020313
Energy: 3.8453217418388213
Energy: 3.9362354211996027
Energy: 3.8859199776632463
Energy: 3.7402099261351744
Energy: 3.885919977665024
Energy: 3.701694353156963
Energy: 3.835298276007935
Energy: 4.205779068248559
Energy: 3.8352982760061574
Energy: 3.7922589175311914
Energy: 3.839684219296244
Energy: 3.949753997855183
Energy: 3.839684219292688
Energy: 3.932696800537198
Energy: 3.8311398471146334
Energy: 3.769793308623574
Energy: 3.831139847123522
Energy: 4.220837897799801
Energy: 3.918515998855451
Energy: 3.774693481950406
Energy: 3.918515998857229

minimum gb energy = 3.701694353156963 eV
minimum distance =  2.13981742416774 Angstroms
sigma value = 41


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

Energy: 3.9802092703243708
Energy: 3.623140912294031
Energy: 5.318470637427199
Energy: 3.6231409122896583
Energy: 3.5167329946504475
Energy: 3.7663491090193477
Energy: 3.558417782773417
Energy: 3.7663491090222623
Energy: 3.85955435142007
Energy: 3.578605540419622
Energy: 3.829876015110061
Energy: 3.578605540413792
Energy: 3.6034023836859337
Energy: 3.609565353095089
Energy: 3.5567821640189643
Energy: 3.609565353093631
Energy: 3.8198919126909203
Energy: 3.5468434697157027
Energy: 3.8321614832481528
Energy: 3.5468434697171607
Energy: 3.607509830300323
Energy: 3.6514476309516515
Energy: 3.5964851648485046
Energy: 3.6514476309516515
Energy: 3.8637429220273574
Energy: 3.536594198179472
Energy: 3.70360734478982
Energy: 3.536594198179472
Energy: 3.7050043342051637
Energy: 3.6983692424278756
Energy: 3.5953639400732444
Energy: 3.6983692424307906
Energy: 3.759202511940602
Energy: 3.535345550936978
Energy: 3.6997584302005913
Energy: 3.535345550935521
Energy: 3.80503747782546
Energy: 3.7634572040450616
Energy: 3.7015227261332484
Energy: 3.7634572040392325
Energy: 3.703157611759818
Energy: 3.541606108494562
Energy: 3.6799820816814353
Energy: 3.5416061084989345
Energy: 3.7072145410812056
Energy: 3.7174671525347533
Energy: 3.7044670759776346
Energy: 3.7174671525332963
Energy: 3.798678223785324
Energy: 3.5415041996192644
Energy: 3.5896672560554705
Energy: 3.541504199622179
Energy: 3.80149377691468
Energy: 3.5933277203547966
Energy: 3.704831177389253
Energy: 3.593327720351881
Energy: 3.5885905022864484
Energy: 3.5411318383088077
Energy: 3.7425342293825166
Energy: 3.5411318383044352
Energy: 3.5907902298070606
Energy: 3.59297804325832
Energy: 3.70489929516271
Energy: 3.5929780432597775
Energy: 3.8657805248415005
Energy: 3.5422791459922576
Energy: 3.53929600476532
Energy: 3.5422791459908
Energy: 3.6087690712110896
Energy: 3.533957844815262
Energy: 3.5903309760296542
Energy: 3.5339578448167193
Energy: 3.5386986808521312
Energy: 3.547055081207037
Energy: 3.841736811263439
Energy: 3.547055081208494
Energy: 3.5390617797536947
Energy: 3.596428126971912
Energy: 3.580444322618666
Energy: 3.5964281269748266
Energy: 3.8693414202706724
Energy: 3.5702482353168556
Energy: 3.5492962265965584
Energy: 3.5702482353168556
Energy: 3.523384010294974
Energy: 3.611861060910784
Energy: 3.56280518487888
Energy: 3.6118610609122412
Energy: 3.575107713111142
Energy: 3.6209362153410747
Energy: 3.8366826028514924
Energy: 3.620936215336702
Energy: 3.5788678375103875
Energy: 3.602067117548991
Energy: 3.569508675596628
Energy: 3.602067117550448
Energy: 3.868932588528216
Energy: 3.5703027662936018
Energy: 3.54929386860062
Energy: 3.5703027662936018
Energy: 3.5967086470311753
Energy: 3.574319464705263
Energy: 3.5559311010449486
Energy: 3.574319464703806
Energy: 3.538338498224599
Energy: 3.5472013834708003
Energy: 3.8376128843173634
Energy: 3.547201383472258
Energy: 3.5393716434301017
Energy: 3.569842315915936
Energy: 3.70116705954876
Energy: 3.5698423159188515
Energy: 3.869131489781822
Energy: 3.541727662463077
Energy: 3.5393017561731224
Energy: 3.5417276624659926
Energy: 3.8018758968485122
Energy: 3.5350536161217523
Energy: 3.5908828383809106
Energy: 3.5350536161217523
Energy: 3.5887286156611937
Energy: 3.541076269995964
Energy: 3.7036707392367836
Energy: 3.541076270000337
Energy: 3.5917290108004405
Energy: 3.5936774107459417
Energy: 3.877370524787602
Energy: 3.593677410748857

minimum gb energy = 3.5167329946504475 eV
minimum distance =  2.14508731943151 Angstroms
sigma value = 15


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

Energy: 3.749147163001232
Energy: 3.374338740132024
Energy: 4.787475551477251
Energy: 3.37433874012832
Energy: 3.3750110442293755
Energy: 3.366635332895824
Energy: 3.370669348176106
Energy: 3.3666353328933543
Energy: 3.535815845074054
Energy: 3.3427038061505683
Energy: 3.6634182352310076
Energy: 3.3427038061518033
Energy: 3.357114487836831
Energy: 3.388290235082599
Energy: 3.374189939731213
Energy: 3.388290235076426
Energy: 3.619731169108471
Energy: 3.3071285637099757
Energy: 3.5349804936465237
Energy: 3.307128563718619
Energy: 3.3887044651602922
Energy: 3.3982977489550468
Energy: 3.4158206683408743
Energy: 3.3982977489377615
Energy: 3.5872874948579088
Energy: 3.2832081628970937
Energy: 3.5313588160300418
Energy: 3.283208162892155
Energy: 3.411306399383331
Energy: 3.4096406349675146
Energy: 3.4209470563238176
Energy: 3.4096406349662804
Energy: 3.530118190385651
Energy: 3.2796334396527342
Energy: 3.4769873025058704
Energy: 3.279633439655203
Energy: 3.411830215650828
Energy: 3.3434199395688946
Energy: 3.5677019542884736
Energy: 3.343419939573833
Energy: 3.472427695469145
Energy: 3.2787765986824824
Energy: 3.4476695361270555
Energy: 3.2787765986800124
Energy: 3.56842453568691
Energy: 3.421807328649072
Energy: 3.566279738119361
Energy: 3.421807328649072
Energy: 3.488965935063741
Energy: 3.283572657719051
Energy: 3.3965541728832394
Energy: 3.283572657714113
Energy: 3.4933807548932294
Energy: 3.3936028098905084
Energy: 3.482764866464701
Energy: 3.3936028098868043
Energy: 3.404373580401706
Energy: 3.2837754735219216
Energy: 3.4367284927927058
Energy: 3.2837754735256253
Energy: 3.4940277400087845
Energy: 3.393944564591962
Energy: 3.56321036259163
Energy: 3.393944564595666
Energy: 3.5179546394837455
Energy: 3.283693855813102
Energy: 3.3680508751685907
Energy: 3.283693855815572
Energy: 3.486251196635016
Energy: 3.3154302783312164
Energy: 3.419128369968503
Energy: 3.3154302783262777
Energy: 3.3827359010001348
Energy: 3.2851295619142844
Energy: 3.490361067973664
Energy: 3.2851295619253964
Energy: 3.426597522501968
Energy: 3.343698740887708
Energy: 3.41169946914754
Energy: 3.343698740888943
Energy: 3.5775802590306203
Energy: 3.28574225880772
Energy: 3.388095292758175
Energy: 3.2857422588114233
Energy: 3.410068870598683
Energy: 3.3680884260979864
Energy: 3.390197527106056
Energy: 3.3680884260942827
Energy: 3.371284543852662
Energy: 3.3061392660180116
Energy: 3.559334939949984
Energy: 3.3061392660204802
Energy: 3.3553212173392826
Energy: 3.3824902102858276
Energy: 3.3732432660011775
Energy: 3.3824902102920005
Energy: 3.5429092485237472
Energy: 3.340960425702995
Energy: 3.4132640018831255
Energy: 3.340960425705464
Energy: 3.3311567753819764
Energy: 3.380252559182482
Energy: 3.3559865857203293
Energy: 3.380252559176309
Energy: 3.3944041731643226
Energy: 3.3719100354072604
Energy: 3.5388228874040353
Energy: 3.371910035412199
Energy: 3.3762326717757216
Energy: 3.37642831046417
Energy: 3.3773482757777438
Energy: 3.3764283104617
Energy: 3.5423298216403776
Energy: 3.341035792330998
Energy: 3.4133306302143227
Energy: 3.3410357923272938
Energy: 3.415723231471614
Energy: 3.3455368863576753
Energy: 3.4138337618678922
Energy: 3.3455368863601445
Energy: 3.371329115189649
Energy: 3.306397399486127
Energy: 3.539460349294705
Energy: 3.3063973994873614
Energy: 3.3761004792817677
Energy: 3.3557314077373896
Energy: 3.4010926360266986
Energy: 3.355731407729982
Energy: 3.5780945526718138
Energy: 3.2859839321987625
Energy: 3.387834364108036
Energy: 3.2859839321913547
Energy: 3.5631313954659136
Energy: 3.3118009958397723
Energy: 3.3916345159204693
Energy: 3.3118009958385377
Energy: 3.3829318983139123
Energy: 3.2837192413093894
Energy: 3.599668700534024
Energy: 3.2837192413093894
Energy: 3.4264658696308614
Energy: 3.344747873841948
Energy: 3.563005152927844
Energy: 3.344747873839478
Energy: 3.477617663713347
Energy: 3.2835537736565272
Energy: 3.3684826959239027
Energy: 3.2835537736664047

minimum gb energy = 3.2787765986800124 eV
minimum distance =  2.15272594373464 Angstroms
sigma value = 85


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

Energy: 3.756343143017244
Energy: 3.143337416949855
Energy: 4.347070271338039
Energy: 3.1433374169509256
Energy: 3.093280458787826
Energy: 2.6227856707639114
Energy: 3.1395761232909076
Energy: 2.622785670766053
Energy: 3.343135337088557
Energy: 3.1460393185795574
Energy: 3.633329553652267
Energy: 3.1460393185784863
Energy: 3.1495133019846544
Energy: 3.0613821243856134
Energy: 3.138588305237935
Energy: 3.0613821243834725
Energy: 3.5397928011051425
Energy: 3.0618630351953504
Energy: 3.319317587996707
Energy: 3.0618630351953504
Energy: 3.1484635961885723
Energy: 3.0821044281848904
Energy: 3.1234331659666776
Energy: 3.082104428189173
Energy: 3.3842580937862183
Energy: 3.064197875404531
Energy: 3.4833030535325205
Energy: 3.0641978754056027
Energy: 3.185458948020923
Energy: 3.1382866756669148
Energy: 3.196541310086699
Energy: 3.1382866756647734
Energy: 3.3782219772292974
Energy: 3.0093745886343446
Energy: 3.4122231028417325
Energy: 3.0093745886343446
Energy: 3.246491973104805
Energy: 3.191248065945057
Energy: 3.239456075131709
Energy: 3.1912480659439857
Energy: 3.243963083195133
Energy: 3.0091551612849927
Energy: 3.3816352314264626
Energy: 3.009155161287135
Energy: 3.3857978918986595
Energy: 3.0695260911039908
Energy: 3.3112211035402304
Energy: 3.0695260911039908
Energy: 3.2735126357699906
Energy: 3.010556647826517
Energy: 3.296708814303203
Energy: 3.0105566478297296
Energy: 3.3851134359867294
Energy: 3.186284584626504
Energy: 3.389117517843879
Energy: 3.1862845846286456
Energy: 3.1858588195005453
Energy: 3.011820807043167
Energy: 3.336182997725649
Energy: 3.011820807044238
Energy: 3.3688513472893638
Energy: 3.1784763509171565
Energy: 3.3885532434650876
Energy: 3.178476350913944
Energy: 3.2344824688939156
Energy: 3.0119786627459937
Energy: 3.2360019410777925
Energy: 3.0119786627492062
Energy: 3.3834635267896207
Energy: 3.1778223064636038
Energy: 3.388888519555769
Energy: 3.1778223064625326
Energy: 3.179706395560563
Energy: 3.010502213679474
Energy: 3.3568577786422056
Energy: 3.010502213680545
Energy: 3.2584861365901103
Energy: 3.066482332374116
Energy: 3.359239045596813
Energy: 3.0664823323709034
Energy: 3.273330052962115
Energy: 3.011713748238973
Energy: 3.2062831916531733
Energy: 3.011713748238973
Energy: 3.246973947197021
Energy: 3.066014786519582
Energy: 3.2370333680792855
Energy: 3.0660147865174396
Energy: 3.2060425274145827
Energy: 3.0116464081093413
Energy: 3.4123609933290555
Energy: 3.011646408110412
Energy: 3.181158355972638
Energy: 3.127215322696753
Energy: 3.205856581834648
Energy: 3.127215322696753
Energy: 3.3794799949234577
Energy: 3.062505198747681
Energy: 3.1768154744107906
Energy: 3.0625051987444682
Energy: 3.1483723193026774
Energy: 3.0803313062786635
Energy: 3.123398855151379
Energy: 3.0803313062786635
Energy: 3.218546758702835
Energy: 3.0587807911586435
Energy: 3.314871640611035
Energy: 3.0587807911586435
Energy: 3.1147488473480793
Energy: 3.074908642099411
Energy: 3.0929985079492743
Energy: 3.07490864209834
Energy: 3.3593754208864106
Energy: 3.1461360539689696
Energy: 3.159490388599273
Energy: 3.1461360539689696
Energy: 3.0901138872253306
Energy: 3.032776977241518
Energy: 3.104092501078256
Energy: 3.0327769772393767
Energy: 3.2674288752734397
Energy: 3.145522413230169
Energy: 3.31531639716172
Energy: 3.145522413231239
Energy: 3.129912260767173
Energy: 3.0778358753742947
Energy: 3.093438008202219
Energy: 3.0778358753732236
Energy: 3.3488324854456915
Energy: 3.147074092332272
Energy: 3.1597081350795566
Energy: 3.1470740923333422
Energy: 3.1506476326848345
Energy: 3.0141363596724307
Energy: 3.139240405398459
Energy: 3.0141363596713595
Energy: 3.2189097870786014
Energy: 3.0587176601867445
Energy: 3.3293830741649693
Energy: 3.058717660185674
Energy: 3.1630280908876407
Energy: 3.0105134846046493
Energy: 3.2332893618069174
Energy: 3.010513484603578
Energy: 3.380590775166591
Energy: 3.0623749736685033
Energy: 3.17662453675318
Energy: 3.0623749736663624
Energy: 3.189367697389929
Energy: 3.0106263568415965
Energy: 3.1942277230535447
Energy: 3.0106263568394547
Energy: 3.206341595379579
Energy: 3.0118263590903087
Energy: 3.4127689563884043
Energy: 3.01182635909138
Energy: 3.1809992268659766
Energy: 3.0063992892815783
Energy: 3.360274678062304
Energy: 3.0063992892815783
Energy: 3.243591005267654
Energy: 3.0119989915202066
Energy: 3.2065637809693666
Energy: 3.0119989915223475
Energy: 3.3827752193404
Energy: 3.068826459322732
Energy: 3.2383055597467907
Energy: 3.0688264593195194
Energy: 3.1802677659917467
Energy: 3.0082966541158274
Energy: 3.296937483185054
Energy: 3.00829665411904

minimum gb energy = 2.6227856707639114 eV
minimum distance =  2.15342091510791 Angstroms
sigma value = 113


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

Energy: 0.0341361249529708
Energy: 0.034393086419110964
Energy: 6.048280468487972
Energy: 0.03439308641828778
Energy: 0.03492799020951947
Energy: 3.210534707664501
Energy: 0.03492799020951947
Energy: 3.210534707664501
Energy: 6.048280468489526
Energy: 0.03439308641828778
Energy: 0.034136124952147615
Energy: 0.034393086419110964
Energy: 0.03492799020951947
Energy: 3.210534707664501
Energy: 0.03492799020951947
Energy: 3.210534707664501
Energy: 0.034136124952147615
Energy: 0.03439308641828778
Energy: 6.04828046848477
Energy: 0.034393086419110964
Energy: 0.03492799020951947
Energy: 3.210534707663678
Energy: 0.03492799020951947
Energy: 3.210534707663678

minimum gb energy = 0.034136124952147615 eV
minimum distance =  2.28611592895467 Angstroms
sigma value = 1