Model name: model_name=Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Au
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=4.149889349937439
cohesive_energy=3.8615287066971016
mass=196.9665
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[2.29641579127854e-19, 2.51596205543556e-19, 3.29280943996314e-19, 3.63314380055742e-19, 3.97480796775792e-19, 4.31925992230158e-19, 4.555837324078019e-19, 4.69644434547786e-19, 4.847641754428439e-19, 5.04209793249702e-19, 5.25047702551506e-19, 5.441792937380999e-19, 5.59414391350806e-19, 5.709612783520439e-19, 5.803227964245059e-19, 5.883128512982639e-19, 5.952999435991379e-19, 6.01261642854252e-19, 6.0616750770756e-19, 6.10264273360698e-19, 6.136480704117059e-19, 6.162884575045379e-19, 6.18034830035598e-19, 6.18637248449982e-19, 6.179403016141919e-19, 6.15703663033128e-19, 6.11755899806952e-19, 6.05746135252818e-19, 5.9699504647791e-19, 5.84832923649216e-19, 5.68870437844674e-19, 5.4865737743013e-19, 5.22932829394626e-19, 4.891333111237619e-19, 4.43197304850348e-19, 3.6926165972114997e-19, 1.77732658362888e-19, -5.429103698439719e-20, -3.33994547653542e-19, -6.655682064131099e-19, -1.0694080422492479e-18, -1.60712735979906e-18, -2.3914408874410796e-18, -3.5557106038362e-18, -5.270055623982539e-18, -8.40380096772216e-18, -1.452498088498452e-17, -1.6163238536782197e-17, -1.73831358259098e-17, -1.9125182480058e-17, -2.1425107038164998e-17, -2.4560887146229798e-17, -2.97274261378896e-17, -3.9839884398707396e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.013840428268090156
Energy: 0.02474346461168196
Energy: 0.34341807699987953
Energy: 0.5163717998842404
Energy: 0.4166560220083296
Energy: 0.12694717392815819
Energy: 0.023449313255632754
Energy: 0.014553208560690048
Energy: 0.413660116481869
Energy: 0.1169410802262474
Energy: 0.4384300429763818
Energy: 0.42816549375082535
Energy: 0.0196162617859442
Energy: 0.03146507626853611
Energy: 0.014407058909976771
Energy: 0.4066295791512768
Energy: 0.4416167518714877
Energy: 0.43874051837894773
Energy: 0.428024297020359
Energy: 0.033373238462439204
Energy: 0.031235113703778104
Energy: 0.01526190077743943
Energy: 0.3419751623149956
Energy: 0.43936401522487045
Energy: 0.5165824149318226
Energy: 0.41558617995729147
Energy: 0.03162195463818616
Energy: 0.023714868666898425
Energy: 0.0324143935285775
Energy: 0.41193559065039187
Energy: 0.11611234995281026
Energy: 0.343512884133519
Energy: 0.34479915930350497
Energy: 0.01765736862360268
Energy: 0.03190416643317205
Energy: 0.02061575578944207
Energy: 0.3495334015770687
Energy: 0.23487110063108496
Energy: 0.43913283177216134
Energy: 0.4292428863579502
Energy: 0.03278663434620298
Energy: 0.030935114214167524

minimum gb energy = 0.013840428268090156 eV
minimum distance =  2.90368233576966 Angstroms
sigma value = 5


========================================
theta = 24.43269767945453
========================================

Energy: 0.55532542931768
Energy: 0.6330560665773841
Energy: 0.5319510017462661
Energy: 0.5028371024297291
Energy: 0.5673107454640762
Energy: 0.5249432069139616
Energy: 0.6154029662008145
Energy: 0.4952630114936048
Energy: 0.49249898109460577
Energy: 0.4973042566354829
Energy: 0.5494416980347584
Energy: 0.5088006391632749
Energy: 0.5061572573251335
Energy: 0.5015993201126152
Energy: 0.5979314933684954
Energy: 0.5271539588235366
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Energy: 0.5001467294532351
Energy: 0.5967681859491786
Energy: 0.5176030179565072
Energy: 0.5069109345812136
Energy: 0.5077976764679787
Energy: 0.5081377540857791
Energy: 0.5466811336810832
Energy: 0.5671483165887089
Energy: 0.4992337043617661
Energy: 0.5257451708193884
Energy: 0.5058652760797225
Energy: 0.5285067299593131
Energy: 0.4941497706861884
Energy: 0.49891248967823454
Energy: 0.5146835505352167
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Energy: 0.494841764286033
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Energy: 0.4854011871035474
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Energy: 0.5070559073356693
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Energy: 0.5197147589622582
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Energy: 0.5306740836387553
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Energy: 0.5211072394880011
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Energy: 0.5226043607308402
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Energy: 0.49622256537422793
Energy: 0.5568869125666123
Energy: 0.5414118653222002
Energy: 0.49325582816173247
Energy: 0.5319736947785736
Energy: 0.513761976170302
Energy: 0.5265347431288493
Energy: 0.5134904546435569
Energy: 0.5163668545560727
Energy: 0.5359516634442794
Energy: 0.5441088066393783
Energy: 0.5022141409093744
Energy: 0.4925712952126412
Energy: 0.5212863698072482
Energy: 0.5033905019408039
Energy: 0.5588746166321149
Energy: 0.5197318615343482
Energy: 0.5174896780587335
Energy: 0.5140866743568903
Energy: 0.5740672731864719
Energy: 0.5030946302079841
Energy: 0.5700915914856294
Energy: 0.5207529292464154
Energy: 0.5275160028818889
Energy: 0.5249709846016378
Energy: 0.5077036964426266
Energy: 0.5064229046457496
Energy: 0.5395131333318602
Energy: 0.5358101800766644
Energy: 0.5492529414614766
Energy: 0.561571678651649
Energy: 0.4997187210773778
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Energy: 0.519591411607649
Energy: 0.5075157211031229
Energy: 0.5249275175516314
Energy: 0.5004333267941843
Energy: 0.5185276251854547

minimum gb energy = 0.4849011921757511 eV
minimum distance =  2.67991415477737 Angstroms
sigma value = 401


========================================
theta = 27.79577249602797
========================================

Energy: 0.5311802909501492
Energy: 0.505578278421256
Energy: 0.5342958791895331
Energy: 0.48672465406349724
Energy: 0.6447558407324547
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Energy: 0.506392168220389
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Energy: 0.5253415606851048
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Energy: 0.49173624700448665
Energy: 0.49598128504195144
Energy: 0.5384404425662639
Energy: 0.5374210867292101
Energy: 0.5156623029677254
Energy: 0.5034036907799241
Energy: 0.49101967421177073
Energy: 0.48784662132659085
Energy: 0.5637905922638232
Energy: 0.5079076057957072
Energy: 0.5674630549370676
Energy: 0.5180122683975679
Energy: 0.5458151573360379
Energy: 0.4920961264804835
Energy: 0.4897841562835499
Energy: 0.5728822385712568
Energy: 0.5903183591567291
Energy: 0.498901605628007
Energy: 0.5060923208043078
Energy: 0.5566840200627332
Energy: 0.5652981387459687
Energy: 0.5319764247527029
Energy: 0.5360832091114452
Energy: 0.5066210645196468
Energy: 0.49956457422604456
Energy: 0.5282146600307588
Energy: 0.5153406538642405
Energy: 0.487249869497948
Energy: 0.5527923258797194
Energy: 0.4893740367474913
Energy: 0.5021056819884192
Energy: 0.4825596434188522
Energy: 0.5060912770330258
Energy: 0.565013274824343
Energy: 0.5090545555907113
Energy: 0.503725129090801
Energy: 0.5096431229104892
Energy: 0.4948895232167392
Energy: 0.4845819395793564
Energy: 0.4978298543769415
Energy: 0.5392128389769215
Energy: 0.5092585927161266
Energy: 0.5602025882731103
Energy: 0.5071039846965774
Energy: 0.49615313328733435
Energy: 0.49838244683032323
Energy: 0.506412227417678
Energy: 0.5150649139582818
Energy: 0.4909838960727543
Energy: 0.5229296668383805
Energy: 0.521977553205759
Energy: 0.502844599510703
Energy: 0.5601185293680804
Energy: 0.5093170918462353
Energy: 0.5464452938410788
Energy: 0.49887542789842027
Energy: 0.4994559952403178
Energy: 0.529875547756364
Energy: 0.5205984685581184
Energy: 0.5013710506199085
Energy: 0.5124577021494819
Energy: 0.5021845777625427
Energy: 0.49385529647670606
Energy: 0.4953043364156844
Energy: 0.5027257217031482
Energy: 0.5572663797065961
Energy: 0.5587170713970995
Energy: 0.5163601303968751
Energy: 0.5203619262787075
Energy: 0.5015093784749616
Energy: 0.4938005721271006
Energy: 0.5998942090205936
Energy: 0.5064474643039404
Energy: 0.5220996941934879
Energy: 0.5063998506975625
Energy: 0.5008919983369973
Energy: 0.49653368279860227
Energy: 0.49015067133177914
Energy: 0.5017664839570452
Energy: 0.5366406443136715
Energy: 0.5452258217647487
Energy: 0.4989114847315361
Energy: 0.5309073275198536
Energy: 0.5047898821249195
Energy: 0.48438897610299736
Energy: 0.5730422791979702
Energy: 0.5286727903037302
Energy: 0.5005732875012628
Energy: 0.5211058833871046
Energy: 0.5414645575680958
Energy: 0.5107929463614789
Energy: 0.5197971159952963
Energy: 0.5355783799876027
Energy: 0.5235554292862834
Energy: 0.5324611026781877
Energy: 0.5216625213686805
Energy: 0.5161594617347198
Energy: 0.48338744605469103
Energy: 0.5530986266121933
Energy: 0.490454752720269
Energy: 0.498137523510255
Energy: 0.48797972315547467
Energy: 0.5047384672772351
Energy: 0.5471673058854128
Energy: 0.5370488142797643
Energy: 0.4921055612198526
Energy: 0.49728895302492465
Energy: 0.5016317796257729

minimum gb energy = 0.4825014150700143 eV
minimum distance =  2.67709563518319 Angstroms
sigma value = 311


========================================
theta = 32.20422750397202
========================================

Energy: 0.5173242999124568
Energy: 0.49116114997993954
Energy: 0.5005805225867435
Energy: 0.48371778018553613
Energy: 0.48835040228391396
Energy: 0.4984245515210065
Energy: 0.4840525011115953
Energy: 0.4871312169748645
Energy: 0.4941158977760136
Energy: 0.49846882796272934
Energy: 0.5214386483183101
Energy: 0.5059867434180186
Energy: 0.5177663978817328
Energy: 0.4922734364034943
Energy: 0.5028446410972036
Energy: 0.493850581150737
Energy: 0.5109104090540117
Energy: 0.489446914324085
Energy: 0.5039049279584131
Energy: 0.47843803810840557
Energy: 0.4954200229006562
Energy: 0.49328023459897474
Energy: 0.49812016190447606
Energy: 0.4748306895038948
Energy: 0.4839290306275874
Energy: 0.4916846672149853
Energy: 0.4960870846743352
Energy: 0.4811741186075421
Energy: 0.5041463250267508
Energy: 0.49931536361409995
Energy: 0.5039479411928903
Energy: 0.543014828516811
Energy: 0.49010465345790954
Energy: 0.5459030691573284
Energy: 0.5232140318839695
Energy: 0.5052319696147446
Energy: 0.49387861861478544
Energy: 0.4913875696593501
Energy: 0.5136857149906507
Energy: 0.5055704612083461
Energy: 0.507515559190697
Energy: 0.522403991923476
Energy: 0.5187995146304452
Energy: 0.48526418115613335
Energy: 0.494843819954912
Energy: 0.5049322922277287
Energy: 0.4833032796234107
Energy: 0.494498136603311
Energy: 0.4967189830712557
Energy: 0.49890570203537293
Energy: 0.5026290965056561
Energy: 0.49552866323823724
Energy: 0.4922621173363758
Energy: 0.5258193767341601
Energy: 0.502548778773194
Energy: 0.49229905686982883
Energy: 0.49719779835524897
Energy: 0.4994669761369625
Energy: 0.4732928025595859
Energy: 0.496114346544164
Energy: 0.4851223894366883
Energy: 0.49054387652074827
Energy: 0.49625384821727564
Energy: 0.4856460877013037
Energy: 0.5149326390635609
Energy: 0.48256749436030355
Energy: 0.4777707183209615
Energy: 0.4940266883827223
Energy: 0.48667405033325495
Energy: 0.510682833114914
Energy: 0.5049326894621655
Energy: 0.49968573357074214
Energy: 0.5303560863913317
Energy: 0.5487417944711852
Energy: 0.5162422507820437
Energy: 0.5348207377569181
Energy: 0.4936626968492918
Energy: 0.4886014725636158
Energy: 0.49029869623339567
Energy: 0.4993046657120767
Energy: 0.5012157098238811
Energy: 0.5084233320567729
Energy: 0.4932964743106583
Energy: 0.5236684204393106
Energy: 0.5293637909609201
Energy: 0.4810506120824432
Energy: 0.48456292564639236
Energy: 0.5057633116618414
Energy: 0.47498955881392474
Energy: 0.49145851327833945
Energy: 0.4775381340898649
Energy: 0.49635305341392105
Energy: 0.49490805513030056
Energy: 0.4912501230777272
Energy: 0.5286540060148482
Energy: 0.5201147096865769
Energy: 0.5026549138260936
Energy: 0.5371368682459824
Energy: 0.5003988968938053
Energy: 0.4865545621798161
Energy: 0.4938969546389293
Energy: 0.4784678560433741
Energy: 0.4942666658898109
Energy: 0.5097696645185199
Energy: 0.49371305358921536
Energy: 0.47509403484044654
Energy: 0.5011114701564733
Energy: 0.4706828410128235
Energy: 0.4984094172272092
Energy: 0.5337481790881073
Energy: 0.4868144855766006
Energy: 0.5060407871059672
Energy: 0.49705357059011146
Energy: 0.479984750381026
Energy: 0.5061566175735358
Energy: 0.5470894795582475
Energy: 0.5102010305813772
Energy: 0.5470109868167354
Energy: 0.49828864345430124
Energy: 0.48328990565400287
Energy: 0.5162389146585042
Energy: 0.4991508903413462
Energy: 0.5176714959869357
Energy: 0.5026856410022136
Energy: 0.4880403306150531
Energy: 0.5165559405627327
Energy: 0.4996411917338718
Energy: 0.48320692417641
Energy: 0.4900895349668247
Energy: 0.4970532472592723
Energy: 0.47975469497453693
Energy: 0.4797006315345531
Energy: 0.4876533488469302
Energy: 0.49700513498872345
Energy: 0.5340040173404467
Energy: 0.498072565705072
Energy: 0.5426097967689383
Energy: 0.5605870489646558
Energy: 0.5320528491066929
Energy: 0.5175931990062018
Energy: 0.49487563881512137
Energy: 0.49923177374250616
Energy: 0.5147054631810184
Energy: 0.48760693506490216
Energy: 0.4900763318944252
Energy: 0.49632743380596794
Energy: 0.49987337167737916
Energy: 0.4826845607731239
Energy: 0.5198183821848584
Energy: 0.49136565472463534
Energy: 0.4968697769175753
Energy: 0.49113402348691443
Energy: 0.4977060490038043
Energy: 0.5069751988219519
Energy: 0.4992657925588638
Energy: 0.49170144051211706
Energy: 0.5104438407976222
Energy: 0.5424001112972734
Energy: 0.5214414303443045
Energy: 0.5397644937182831
Energy: 0.5322024534639539
Energy: 0.47585178446708787
Energy: 0.5105513408818096
Energy: 0.49856035004094795
Energy: 0.5038633883739388
Energy: 0.4987536288371202
Energy: 0.49853578321587455
Energy: 0.5127215717367993
Energy: 0.5263062254640193
Energy: 0.4980449339464065
Energy: 0.49806798536686897
Energy: 0.47159739718431976
Energy: 0.48861202067457266
Energy: 0.47412058399810325
Energy: 0.4918410943916938
Energy: 0.4947081821474782
Energy: 0.5567424375299553
Energy: 0.4933700716862257
Energy: 0.5388631188711663
Energy: 0.5122394280416722
Energy: 0.5369179221653392
Energy: 0.5235907991842217
Energy: 0.515936036131723
Energy: 0.4863016078071892
Energy: 0.5046157767489148
Energy: 0.4790984534772421
Energy: 0.47696162034896217
Energy: 0.4909228658964878
Energy: 0.4889532862918653
Energy: 0.5149124536131272
Energy: 0.48557752151021766
Energy: 0.505326996949566
Energy: 0.5137542872154354
Energy: 0.5054035986832285
Energy: 0.49036997561978296
Energy: 0.5300902854305705
Energy: 0.5030291370619782
Energy: 0.49202686660825035
Energy: 0.49255136597915605
Energy: 0.5403993264357221
Energy: 0.4960382365599203
Energy: 0.5415171336982091
Energy: 0.5315440565483239
Energy: 0.483546119159917
Energy: 0.5321619281780471
Energy: 0.5087652810662614
Energy: 0.4958709450414465
Energy: 0.50927966560608
Energy: 0.476440601173697
Energy: 0.5355500157945627
Energy: 0.5144424223031133
Energy: 0.5050595578258472
Energy: 0.5233908683013847
Energy: 0.492659889078504
Energy: 0.47975778071772934
Energy: 0.48050769095142554
Energy: 0.5094985778377861
Energy: 0.5054154061947062
Energy: 0.4937406825045774
Energy: 0.5038334469144498
Energy: 0.4961761171230084
Energy: 0.4983695858335894
Energy: 0.4875464198314962
Energy: 0.5374555886114447
Energy: 0.5163087614116981
Energy: 0.4895535243281878
Energy: 0.498225812651871
Energy: 0.5001535209990865
Energy: 0.49245819573844735
Energy: 0.4981085687843322
Energy: 0.50972687531067
Energy: 0.5019009913055732
Energy: 0.4784232232738676
Energy: 0.49777434210749893
Energy: 0.5108474641218519
Energy: 0.4982500792811093
Energy: 0.48756031266617855
Energy: 0.5123186971119383
Energy: 0.5084609928218073
Energy: 0.4965210730709077
Energy: 0.5359857660840751
Energy: 0.5072078747822532
Energy: 0.5033512950567764
Energy: 0.5390141621790769
Energy: 0.5202452581476336
Energy: 0.5044507413144724
Energy: 0.533110616430667
Energy: 0.5148878978895127
Energy: 0.4773516206843407
Energy: 0.518555400153804
Energy: 0.475153126032714
Energy: 0.4768805030710992

minimum gb energy = 0.4706828410128235 eV
minimum distance =  2.66647010715002 Angstroms
sigma value = 39


========================================
theta = 38.21321070173819
========================================

Energy: 0.4520533913937988
Energy: 0.4969897145114912
Energy: 0.5085260966339427
Energy: 0.5566386962088463
Energy: 0.5582692436099999
Energy: 0.5331967583107926
Energy: 0.4370187155856371
Energy: 0.44758443532501174
Energy: 0.4743880510929444
Energy: 0.47986143493705175
Energy: 0.5108178848298267
Energy: 0.46764976119723667
Energy: 0.47738639989294523
Energy: 0.528003264842263
Energy: 0.4765992469812538
Energy: 0.47409499334049626
Energy: 0.5258844204838955
Energy: 0.506210518986474
Energy: 0.46858192531297926
Energy: 0.4758191166163031
Energy: 0.5264326395179103
Energy: 0.47093188530503594
Energy: 0.4737055884044914
Energy: 0.4793665189904719
Energy: 0.4769400637727392
Energy: 0.5047479475626053
Energy: 0.4808866173715581
Energy: 0.5665881994576727
Energy: 0.48165352352074486
Energy: 0.46613769335969996
Energy: 0.5061617699608462
Energy: 0.4818900184159554
Energy: 0.5188955600126206
Energy: 0.49016512246490535
Energy: 0.5290108000504896
Energy: 0.4298272414892672
Energy: 0.46708735601048357
Energy: 0.48299899812406644
Energy: 0.5480621824818435
Energy: 0.4921371539879337
Energy: 0.4848162735505536
Energy: 0.49023538912006365
Energy: 0.48973878859080944
Energy: 0.49495099517873536
Energy: 0.48080490259587
Energy: 0.5066498880749106
Energy: 0.44826892437480864
Energy: 0.4330906937841013
Energy: 0.527840085754013
Energy: 0.4303010175667112
Energy: 0.4843647531709356
Energy: 0.5426440369959613
Energy: 0.4757801396496008
Energy: 0.5423730601758411
Energy: 0.4856039825119165
Energy: 0.4908039784504604
Energy: 0.4290245196420446
Energy: 0.48176279005522976
Energy: 0.5452141484390155
Energy: 0.47486755124171826
Energy: 0.4764174501747013
Energy: 0.48574675780425425
Energy: 0.49062521516333596
Energy: 0.49049250991252497
Energy: 0.4909762071559702
Energy: 0.4830878370560957
Energy: 0.5083684535695442
Energy: 0.46849492471632526
Energy: 0.4767416534567954
Energy: 0.5261487333742136
Energy: 0.4831182286477774
Energy: 0.4712259757524707
Energy: 0.5258834279416368
Energy: 0.4741414069299037
Energy: 0.4682206720869061
Energy: 0.4872629238618885
Energy: 0.5273642685119794
Energy: 0.4864716763332269
Energy: 0.46749696380997763
Energy: 0.4746244857369491
Energy: 0.4715309719016366
Energy: 0.5088944163028672
Energy: 0.48252768228064946
Energy: 0.5271934133384212
Energy: 0.42966312354421
Energy: 0.46754887548776225
Energy: 0.5034776990707494
Energy: 0.4787922357443445
Energy: 0.5366846868275501
Energy: 0.4840049558568207
Energy: 0.48250523444940274
Energy: 0.4910366211439104
Energy: 0.47299301938051463
Energy: 0.49229745975604117
Energy: 0.5805498243246093
Energy: 0.4341691748272748
Energy: 0.4336524997870271
Energy: 0.5340831309578639
Energy: 0.4471215000220473
Energy: 0.47317843770319473
Energy: 0.48043795163120456
Energy: 0.5795025946925437
Energy: 0.4395587377182371
Energy: 0.43017124049246386
Energy: 0.4901428827513159
Energy: 0.43064792176654276
Energy: 0.4665060616006829
Energy: 0.5845753220633206
Energy: 0.484210535028428
Energy: 0.5576090816510385
Energy: 0.5337228938515888
Energy: 0.43706665886619905
Energy: 0.4837300267891351
Energy: 0.47250789370048696
Energy: 0.4769941356328498
Energy: 0.510552001238982
Energy: 0.46757332255553363
Energy: 0.47737980696471727
Energy: 0.5281582101225234
Energy: 0.47615725808437004
Energy: 0.47361729736784214
Energy: 0.5177508116482905
Energy: 0.5061491014710273
Energy: 0.46872775321303906
Energy: 0.47603883665879515
Energy: 0.5266961389548027
Energy: 0.47093861366729567
Energy: 0.47608204283529426
Energy: 0.47927338752608806
Energy: 0.4784305034896936
Energy: 0.5050043456609283
Energy: 0.47711626487814857
Energy: 0.5266994337081256
Energy: 0.4824318539676956
Energy: 0.4662026110035603
Energy: 0.5061468618864996
Energy: 0.4822899701817996
Energy: 0.518747887840148
Energy: 0.49018525987334965
Energy: 0.529074782670425
Energy: 0.4300584746707703
Energy: 0.4716868136139521
Energy: 0.4833830096293087
Energy: 0.5476003607068213
Energy: 0.4928045495904363
Energy: 0.4301735295228954
Energy: 0.48958853086595644
Energy: 0.48984846048725206
Energy: 0.49508864418715437
Energy: 0.48061785937126716
Energy: 0.5066452829775854
Energy: 0.4338919323108047
Energy: 0.43312348714441884
Energy: 0.5282489942938785
Energy: 0.4300760862947027
Energy: 0.4852860964068707
Energy: 0.5427687031838498
Energy: 0.4755889249760519
Energy: 0.5422477907498113
Energy: 0.4856446481135832
Energy: 0.49079447140951477
Energy: 0.42905422316151937
Energy: 0.48187550611447394
Energy: 0.5444681085782983
Energy: 0.4751139810791172
Energy: 0.4733643393448535
Energy: 0.4814852298593193
Energy: 0.4906538060212393
Energy: 0.49046164616248855
Energy: 0.4726616207790337
Energy: 0.4832313584685624
Energy: 0.5086396336265561
Energy: 0.4684568394447909
Energy: 0.4765266827588285
Energy: 0.5264569966236003
Energy: 0.4831297330907011
Energy: 0.47128175271525014
Energy: 0.5264618000551173
Energy: 0.474058491333938
Energy: 0.4680972729132179
Energy: 0.48230914531632396
Energy: 0.5217705519659932
Energy: 0.48662858025099337
Energy: 0.4686047678041883
Energy: 0.47565978436851797
Energy: 0.4719391049991454
Energy: 0.5091126155444365
Energy: 0.4821374225606338
Energy: 0.4894650220318136
Energy: 0.4297804090532579
Energy: 0.46756203741746044
Energy: 0.503437418793763
Energy: 0.47862127353268397
Energy: 0.537312742263097
Energy: 0.48428777833852477
Energy: 0.48292754716679653
Energy: 0.4914255624026791
Energy: 0.473215731309764
Energy: 0.49213018366817884
Energy: 0.5803124921848031
Energy: 0.43411206128574154
Energy: 0.4335153175796166
Energy: 0.5340889096441096
Energy: 0.446773952646805
Energy: 0.4729352281199106
Energy: 0.4803854852499313
Energy: 0.5474623455147298
Energy: 0.4398653710413509
Energy: 0.4302231752026954
Energy: 0.4902899711830869

minimum gb energy = 0.4290245196420446 eV
minimum distance =  2.66671192899029 Angstroms
sigma value = 21


========================================
theta = 46.82644889274107
========================================

Energy: 0.5744340843366584
Energy: 0.5399960634212219
Energy: 0.4691360086576213
Energy: 0.6315440442841893
Energy: 0.5249019517171548
Energy: 0.4992756106326804
Energy: 0.5502684000474256
Energy: 0.48890031656973265
Energy: 0.45852281185850385
Energy: 0.48822247546638603
Energy: 0.5837010326829435
Energy: 0.5424052621230571
Energy: 0.4637169363012632
Energy: 0.5478922538735229
Energy: 0.4988363166511883
Energy: 0.43932531603312114
Energy: 0.4954399491686486
Energy: 0.5822301901340405
Energy: 0.5428392312847367
Energy: 0.5119305400280162
Energy: 0.5463063881114355
Energy: 0.5469863960043475
Energy: 0.5409719167535978
Energy: 0.4889374844597625
Energy: 0.446936198440041
Energy: 0.4771052694708538
Energy: 0.4724688723878777
Energy: 0.47853881285907923
Energy: 0.4512074290098454
Energy: 0.4417846986170619
Energy: 0.4907848537676349
Energy: 0.44240107356752956
Energy: 0.43906795022696926
Energy: 0.4746147100665507
Energy: 0.46845213155929166
Energy: 0.43868519721843346
Energy: 0.462702882775506
Energy: 0.44887490000991365
Energy: 0.45327890248294544
Energy: 0.46171690998932324
Energy: 0.4764224767352169
Energy: 0.4794067466458115
Energy: 0.5022920104108084
Energy: 0.46363425898394617
Energy: 0.47215226611915767
Energy: 0.44026838023227727
Energy: 0.4398811286351571
Energy: 0.44080548515077667
Energy: 0.490115849228144
Energy: 0.4643234985917628
Energy: 0.440142185150959
Energy: 0.47174400560158897
Energy: 0.5346222301603624
Energy: 0.5221701290577683
Energy: 0.4534957140446892
Energy: 0.4687971149988527
Energy: 0.4675857780431033
Energy: 0.43822770666383476
Energy: 0.48762271483445835
Energy: 0.5185483696629458
Energy: 0.5197551895665338
Energy: 0.5334612448797834
Energy: 0.4923263420447025
Energy: 0.5114460538606805
Energy: 0.5350889227252372
Energy: 0.4679056250165756
Energy: 0.47271023522115374
Energy: 0.44431909558113786
Energy: 0.46633774417059726
Energy: 0.5239937772180373
Energy: 0.46628865876147413
Energy: 0.45120444719351105
Energy: 0.479203161669064
Energy: 0.4869352229924381
Energy: 0.4413527166223387
Energy: 0.43984396992326524
Energy: 0.5413361983900723
Energy: 0.4988770492346124
Energy: 0.48962536575098803
Energy: 0.5213621460093544
Energy: 0.5333707412441903
Energy: 0.5290769459157993
Energy: 0.5557847968763987
Energy: 0.5427298550492491
Energy: 0.5486364414844653
Energy: 0.5047755318386256
Energy: 0.48666245259569557
Energy: 0.4748296350752568
Energy: 0.4903090228235575
Energy: 0.4347679654242884
Energy: 0.47687577208704746
Energy: 0.43915426085429854
Energy: 0.44086334371411984
Energy: 0.4677653963411679
Energy: 0.4516631668087841
Energy: 0.4538862830821933
Energy: 0.49215308016469633
Energy: 0.47482490754276574
Energy: 0.5198911178342637
Energy: 0.4422617679647866
Energy: 0.464829908440646
Energy: 0.5832105261781044
Energy: 0.5685960900744942
Energy: 0.5111217317658537
Energy: 0.5265192868528905
Energy: 0.5458449767045811
Energy: 0.521045291853029
Energy: 0.48859479222318064
Energy: 0.4617320644005874
Energy: 0.4549837113803835
Energy: 0.47894005376008314
Energy: 0.47724591531850974
Energy: 0.4516382586372078
Energy: 0.5377960189236518
Energy: 0.47914555513036694
Energy: 0.44914706138025173
Energy: 0.42394822854985664
Energy: 0.4656476869552745
Energy: 0.4707177533950348
Energy: 0.43961495399942585
Energy: 0.4348500888630782
Energy: 0.4401668978905093
Energy: 0.47441049034424987
Energy: 0.45215599622670993
Energy: 0.4909527323531576
Energy: 0.5532315144311302
Energy: 0.43878221631344333
Energy: 0.4601431971447732
Energy: 0.47747348050544497
Energy: 0.4526791018787158
Energy: 0.44211575258729857
Energy: 0.4407490961312749
Energy: 0.4678259022226464
Energy: 0.4615514999246906
Energy: 0.4384518577306342
Energy: 0.4863395381615413
Energy: 0.47701506324539306
Energy: 0.459247841086922
Energy: 0.45180714617447426
Energy: 0.466581879752803
Energy: 0.4791164587387051
Energy: 0.4416433365990425
Energy: 0.533992942094514
Energy: 0.5323772788558521
Energy: 0.5434344460804535
Energy: 0.5324546144707886
Energy: 0.5541832761723477
Energy: 0.5117960707721634
Energy: 0.5413239796509198
Energy: 0.47704671321366143
Energy: 0.4718369596034815
Energy: 0.46691210296479346
Energy: 0.46151096760791005
Energy: 0.472430037747964
Energy: 0.5135190088339027
Energy: 0.5420184093803244
Energy: 0.5064833216688667
Energy: 0.5650916763748758
Energy: 0.42453308840062315
Energy: 0.47863269003689607
Energy: 0.47761731608208363
Energy: 0.5200595013635657
Energy: 0.44323367375533185
Energy: 0.4589252396445201
Energy: 0.528562878905734
Energy: 0.5596119244054578
Energy: 0.548426189109468
Energy: 0.543044551805659
Energy: 0.4389022939637945
Energy: 0.5031619382273377
Energy: 0.5593087899856696
Energy: 0.5237226296233622
Energy: 0.44599200584700716
Energy: 0.47637948120170587
Energy: 0.47524342122032454

minimum gb energy = 0.42394822854985664 eV
minimum distance =  2.67846778286872 Angstroms
sigma value = 113


========================================
theta = 52.659006983369785
========================================

Energy: 0.5506454668103
Energy: 0.6212756051721577
Energy: 0.6228821137977479
Energy: 0.6481908753072391
Energy: 0.6027855746991752
Energy: 0.563685340446503
Energy: 0.6414680106983263
Energy: 0.5878438784691242
Energy: 0.6029120257312317
Energy: 0.596282099329437
Energy: 0.6478809996858493
Energy: 0.626357766343169
Energy: 0.5353025380787926
Energy: 0.5980610036149647
Energy: 0.6044908648092404
Energy: 0.5543659361726043
Energy: 0.5425063611201125
Energy: 0.5921644262544882
Energy: 0.6053283712448695
Energy: 0.5457292057255458
Energy: 0.5964018715109735
Energy: 0.5488585111638885
Energy: 0.621371578088143
Energy: 0.5728874600005734
Energy: 0.5844774521187632
Energy: 0.6004746521203111
Energy: 0.5728196194489769
Energy: 0.5948601647451544
Energy: 0.522936581022894
Energy: 0.6164375638485778
Energy: 0.5272033538369784
Energy: 0.5677703060761967
Energy: 0.5492074643670632
Energy: 0.5586283266488387
Energy: 0.5967677067488182
Energy: 0.5185776644923817
Energy: 0.5577495677838262
Energy: 0.5155789099712953
Energy: 0.5227420755598994
Energy: 0.5332979053717188
Energy: 0.5287043455030495
Energy: 0.5501631390989643
Energy: 0.5118786722124502
Energy: 0.5651199843062547
Energy: 0.5201915867975183
Energy: 0.540255252654518
Energy: 0.5562467969918451
Energy: 0.5778359464363115
Energy: 0.5471186565833756
Energy: 0.4721060463570118
Energy: 0.5259071470196396
Energy: 0.5122102221022136
Energy: 0.5963482788023844
Energy: 0.5665052627465007
Energy: 0.5391232570388704
Energy: 0.5267779809793585
Energy: 0.4836966238890545
Energy: 0.5034706456068503
Energy: 0.5115254816514525
Energy: 0.4983291799569912
Energy: 0.5459068879198722
Energy: 0.5292292685159793
Energy: 0.5278032479912068
Energy: 0.5738293318884249
Energy: 0.5499557195772353
Energy: 0.49840287881101314
Energy: 0.5006510637867195
Energy: 0.49512241438548377
Energy: 0.5008062098898891
Energy: 0.541242243693734
Energy: 0.535542868067527
Energy: 0.5401934708038425
Energy: 0.47580743952765103
Energy: 0.5291971492175618
Energy: 0.5122697438880772
Energy: 0.5298548251128532
Energy: 0.5442219974882581
Energy: 0.4917775067394285
Energy: 0.5247323916865706
Energy: 0.5668569736161339
Energy: 0.5187482801244222
Energy: 0.5307747183783871
Energy: 0.5368413110117257
Energy: 0.5089008515331194
Energy: 0.5089708242157469
Energy: 0.5199175878440168
Energy: 0.4963735465037113
Energy: 0.5781907585230686
Energy: 0.5867440621598644
Energy: 0.49749220216531403
Energy: 0.5185118030738167
Energy: 0.48766895662440657
Energy: 0.5198067014986547
Energy: 0.5039704955590851
Energy: 0.5172407979272005
Energy: 0.527219771653873
Energy: 0.525707773025644
Energy: 0.5404285450873142
Energy: 0.4963780116650634
Energy: 0.5629740299651944
Energy: 0.521187224694673
Energy: 0.5224634620293864
Energy: 0.49395586586887463
Energy: 0.5072229588754894
Energy: 0.5511702820313065
Energy: 0.5156574937372423
Energy: 0.5655303643982456
Energy: 0.5604332008793748
Energy: 0.5628778810039666
Energy: 0.5382961027701461
Energy: 0.54209487608342
Energy: 0.5653319646453443
Energy: 0.5215106626027584
Energy: 0.5407923819686219
Energy: 0.5537449463601201
Energy: 0.5782042059186177
Energy: 0.5772440796490226
Energy: 0.5734300410931527
Energy: 0.6163922604824288
Energy: 0.520827962405202
Energy: 0.568345914745142
Energy: 0.5352700038393825
Energy: 0.5534976183108036
Energy: 0.5509782406721635
Energy: 0.5688166226072776
Energy: 0.5641453150578088
Energy: 0.5577411568488926
Energy: 0.6006900299890997
Energy: 0.541702852642957
Energy: 0.5544840552121729
Energy: 0.5333591567059145
Energy: 0.5573379828896361
Energy: 0.5877093864824273
Energy: 0.5204846306914463
Energy: 0.5959831362859301
Energy: 0.5852682793766973
Energy: 0.630922904189915
Energy: 0.6076430963650039
Energy: 0.5738646221263205
Energy: 0.6203170295609475
Energy: 0.573411759938881
Energy: 0.5791128609313028
Energy: 0.5409746855120721
Energy: 0.5822253710122455
Energy: 0.6124773088996396
Energy: 0.5481797910164843
Energy: 0.5812952788832012
Energy: 0.5817723851874278
Energy: 0.5912012172999462
Energy: 0.528304244767827
Energy: 0.5778688209592158
Energy: 0.5860927992740163
Energy: 0.5511311634452437
Energy: 0.6026576307333857
Energy: 0.521111052279071
Energy: 0.6141328878524124
Energy: 0.5390027507743914
Energy: 0.6260720746041928
Energy: 0.6264365975642786
Energy: 0.5804743672656545
Energy: 0.6141204620241504
Energy: 0.5450951458901725
Energy: 0.6148075301586348
Energy: 0.574020510122401
Energy: 0.5671420877416719
Energy: 0.5868829375591976
Energy: 0.4849441753537281
Energy: 0.6154343189094021
Energy: 0.5385860832100189
Energy: 0.577650240232796
Energy: 0.5417612288522418
Energy: 0.5921286598973998
Energy: 0.591970273786752
Energy: 0.5503840092477216
Energy: 0.5694954936535295
Energy: 0.5207197028522363
Energy: 0.5949703532556545
Energy: 0.5681766117337165
Energy: 0.5799275580158831
Energy: 0.601094634278639
Energy: 0.5732022637846422
Energy: 0.5817296131470068
Energy: 0.4674310033287511
Energy: 0.6225064862662074
Energy: 0.5588703712471698
Energy: 0.548174417443084
Energy: 0.5540243367869585
Energy: 0.4992894352938435
Energy: 0.605242206864097
Energy: 0.5185351540704081
Energy: 0.5460523498007023
Energy: 0.5292977333337019
Energy: 0.5152381492261616
Energy: 0.5017875823791716
Energy: 0.5182640163852543
Energy: 0.5513089074860122
Energy: 0.5196261064600902
Energy: 0.5463025805868623
Energy: 0.5207096946642573
Energy: 0.5557850466168024
Energy: 0.563025413468102
Energy: 0.520195590517998
Energy: 0.5526742657490757
Energy: 0.5521340357844537
Energy: 0.5241605275587911
Energy: 0.4952642609603835
Energy: 0.6108690684084767
Energy: 0.5656013142493345
Energy: 0.5226651531375718
Energy: 0.5268909474586334
Energy: 0.4847395042466105
Energy: 0.5656918686686817
Energy: 0.49010114325790616
Energy: 0.49925140446603244
Energy: 0.5482863958366873
Energy: 0.5164781514616573
Energy: 0.6014698629766048
Energy: 0.5658162452932096
Energy: 0.5569768028658552
Energy: 0.5313291375759629
Energy: 0.503454363472802
Energy: 0.48373917532950333
Energy: 0.4825887991638718
Energy: 0.5410066853788905
Energy: 0.555548613130793
Energy: 0.5408344333302987
Energy: 0.49624824480699964
Energy: 0.5164529245109268
Energy: 0.4999739520522505
Energy: 0.49074832106672894
Energy: 0.536676751587957
Energy: 0.494556414269309
Energy: 0.5536812861332886
Energy: 0.5689208710014884
Energy: 0.5149415806805604
Energy: 0.5558202987195385
Energy: 0.5361687752524145
Energy: 0.5732375993274196
Energy: 0.5131966573261451
Energy: 0.5169070653441344
Energy: 0.5340377153728636
Energy: 0.5818292112071894
Energy: 0.5807259969743799
Energy: 0.5412826799534236
Energy: 0.5190579433791146
Energy: 0.5117081366286452
Energy: 0.5242955271057904
Energy: 0.5114999317513991
Energy: 0.5202109861526585
Energy: 0.5269073265327192
Energy: 0.5250739154904843
Energy: 0.5430392259073167
Energy: 0.49543443374308255
Energy: 0.5403857294534604
Energy: 0.5038116805580029
Energy: 0.4850608113148587
Energy: 0.4829828685935209
Energy: 0.5100286056799015
Energy: 0.5276074415496173
Energy: 0.5144252306163215
Energy: 0.5787630615615922
Energy: 0.5519626512185984
Energy: 0.538697839376765
Energy: 0.5631635593775324
Energy: 0.5007916666558426
Energy: 0.5664219734546376
Energy: 0.5198364423810203
Energy: 0.5672181440232748
Energy: 0.5522972623746316
Energy: 0.5797272119178046
Energy: 0.5742759545615621
Energy: 0.5527877364071967
Energy: 0.5646314680102905
Energy: 0.5222981598840057
Energy: 0.5746416164286353
Energy: 0.542750668180593
Energy: 0.5533788343997682
Energy: 0.6000250051297783
Energy: 0.5406311802260417
Energy: 0.5601293244563741
Energy: 0.5383458720756631
Energy: 0.6240471947850017
Energy: 0.5533919922542796
Energy: 0.5687364052939863
Energy: 0.6230926470169192
Energy: 0.5089060245323944
Energy: 0.598235274809096
Energy: 0.5675133385247275
Energy: 0.6012610798514245
Energy: 0.5897215260293551
Energy: 0.5875055017156087
Energy: 0.6064238544040311
Energy: 0.5723676066665407
Energy: 0.6379809960796626
Energy: 0.5907700036519575
Energy: 0.5610103280578579
Energy: 0.5119929623998728
Energy: 0.5771608524493769
Energy: 0.5961710521696059
Energy: 0.542961720106821
Energy: 0.5444875660110522
Energy: 0.6224220099220604
Energy: 0.5826748279933216
Energy: 0.5034445322642948
Energy: 0.5834019961820052
Energy: 0.6014696704196116
Energy: 0.5488839266453104
Energy: 0.6083389406086287
Energy: 0.542375643654838
Energy: 0.5819460816951336
Energy: 0.5580447991366747
Energy: 0.5788727310886986
Energy: 0.5862477021213452
Energy: 0.5618909133508244
Energy: 0.6400971671826908

minimum gb energy = 0.4674310033287511 eV
minimum distance =  2.62786335677069 Angstroms
sigma value = 365


========================================
theta = 59.99999999999999
========================================

Energy: 0.5366191673397606
Energy: 0.504659252806549
Energy: 0.5231404732158423
Energy: 0.5091057380677588
Energy: 0.5077685183456394
Energy: 0.5074826126871449
Energy: 0.5057654462006449
Energy: 0.5213499678042357
Energy: 0.6303795513096968
Energy: 0.5010301513056947
Energy: 0.49874588247072293
Energy: 0.49902706584754136
Energy: 0.5005257774075137
Energy: 0.6305434934600443
Energy: 0.507815610698508
Energy: 0.6261411820419064
Energy: 0.5011871586973555
Energy: 0.5111262450479569
Energy: 0.4991945734966568
Energy: 0.502234483443669
Energy: 0.506998477975984
Energy: 0.5080525583350929
Energy: 0.6261991227889876
Energy: 0.5017477397265439
Energy: 0.50715188523665
Energy: 0.5068563551124537
Energy: 0.5012452040099241
Energy: 0.5063925187745499
Energy: 0.5204118467951945
Energy: 0.6199036421658004
Energy: 0.5201550308391435
Energy: 0.6181819716660554
Energy: 0.49962986725704045
Energy: 0.5191617429897818
Energy: 0.6201048330823978
Energy: 0.5085238714582908
Energy: 0.6276362585492012
Energy: 0.5096016554401595
Energy: 0.508929046223084
Energy: 0.5067546664508457
Energy: 0.5073801560304234
Energy: 0.50518794342212
Energy: 0.508172753238623
Energy: 0.629137662317133
Energy: 0.501764567650262
Energy: 0.4988905951651296
Energy: 0.5001723770325028
Energy: 0.5003927996800501
Energy: 0.6297593523472687
Energy: 0.5074660596333618
Energy: 0.6253691118600193
Energy: 0.5029547062057305
Energy: 0.4992759205909207
Energy: 0.4991271400248993
Energy: 0.5019953486713292
Energy: 0.6286913460463807
Energy: 0.5082157269233131
Energy: 0.6268304308225952
Energy: 0.5008385580564186
Energy: 0.506426160248629
Energy: 0.5071841246905172
Energy: 0.5018554119458285
Energy: 0.5056851206271076
Energy: 0.5200151117170055
Energy: 0.6196490371095754
Energy: 0.5199384614644412
Energy: 0.6168032525431452
Energy: 0.630192752737337
Energy: 0.519070539791213
Energy: 0.6178491236131167
Energy: 0.5077595321141447
Energy: 0.6265243273319746
Energy: 0.5031602218586525
Energy: 0.5080727567680678
Energy: 0.5068948989049031
Energy: 0.5016086352352128
Energy: 0.505637381182733
Energy: 0.5073926285255105
Energy: 0.6259640916854166
Energy: 0.5032649375732834
Energy: 0.49890017986411567
Energy: 0.4997062006385051
Energy: 0.5007118160811882
Energy: 0.6285100067027111
Energy: 0.5085370754617144
Energy: 0.6304296601308301
Energy: 0.5027197508990194
Energy: 0.4992694548068853
Energy: 0.4989845400826364
Energy: 0.5006679156936557
Energy: 0.6295810210481868
Energy: 0.5084991222053611
Energy: 0.6281050479439289
Energy: 0.5087364559238017
Energy: 0.508602733380377
Energy: 0.5076462024515643
Energy: 0.5073970671468131
Energy: 0.5052829545241798
Energy: 0.5206975652881523
Energy: 0.6306963906614994
Energy: 0.5204147006185513
Energy: 0.49930069639006985
Energy: 0.4992109925052879
Energy: 0.5017803575676513
Energy: 0.6201513881461965
Energy: 0.5076143026614679
Energy: 0.6266805301534458
Energy: 0.5013504722415877
Energy: 0.5062895620825137
Energy: 0.4984185471243221
Energy: 0.5015276259293291
Energy: 0.5063236029553717
Energy: 0.5073064312783144
Energy: 0.6262819927018184
Energy: 0.5021980873146754
Energy: 0.5104605344497842
Energy: 0.4996026895666103
Energy: 0.5020429611100472
Energy: 0.5069677288848201
Energy: 0.5209196900810457
Energy: 0.6308191208940321
Energy: 0.5014279775835159
Energy: 0.49898423953046084
Energy: 0.4993449096007623
Energy: 0.5006921662647887
Energy: 0.6204040799141963
Energy: 0.508168576441664
Energy: 0.6283301397110851
Energy: 0.5072062719227065
Energy: 0.5083928040724446
Energy: 0.5069749249470001
Energy: 0.5074324491848955
Energy: 0.5050915145241865
Energy: 0.5086430167867694
Energy: 0.6303458974445734
Energy: 0.501473340395648
Energy: 0.49866990823290425
Energy: 0.5002716469017042
Energy: 0.5005697598173063
Energy: 0.6305195012852851

minimum gb energy = 0.4984185471243221 eV
minimum distance =  2.6889363995845 Angstroms
sigma value = 23