Model name: model_name=Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.6583647802472123
cohesive_energy=4.00235933893852
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
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: 0.0150870664226476
Energy: 1.0653686649804985
Energy: 0.015087066422341382
Energy: 1.0653686649804985
Energy: 0.015087066422341382
Energy: 1.0653686649808047
Energy: 1.065368664981077
Energy: 0.015473261694881476
Energy: 1.0653686649808047
Energy: 0.015473261583826598
Energy: 1.065368664981077
Energy: 0.015473261649969577
Energy: 0.015087066422341382
Energy: 1.0653686649804985
Energy: 0.015087066422341382
Energy: 1.0653686649804985
Energy: 0.015087066422341382
Energy: 1.0653686649804985
Energy: 1.0653686649808047
Energy: 0.015473261526972218
Energy: 1.0653686649804985
Energy: 0.015473261355796639
Energy: 1.0653686649808047
Energy: 0.015473261585323663
Energy: 0.0150870664226476
Energy: 1.0653686649804985
Energy: 0.015087066422341382
Energy: 1.0653686649804985
Energy: 0.015087066422341382
Energy: 1.0653686649808047
Energy: 1.065368664981077
Energy: 0.015473261595496888
Energy: 1.0653686649804985
Energy: 0.015473261417448429
Energy: 1.0653686649808047
Energy: 0.015473261582329536

minimum gb energy = 0.015087066422341382 eV
minimum distance =  2.58207168916157 Angstroms
sigma value = 1


========================================
theta = 20.049975724151484
========================================

Energy: 0.6959273620384722
Energy: -2.694625814401061
Energy: 0.6959273620384722
Energy: -2.634471812779418
Energy: 0.6959273620369979
Energy: -2.8336510728696642
Energy: -3.4657950233089396
Energy: -2.644918743154453
Energy: -2.9677094606769567
Energy: -3.877525914101733
Energy: -2.7167570682844935
Energy: -3.8007731738395063
Energy: -2.978184890454627
Energy: -3.93980609388924
Energy: -2.480952425821448
Energy: -2.7976075835191074
Energy: -2.550748865482259
Energy: -3.013710430643432
Energy: -2.30251196085182
Energy: -2.982098458115593
Energy: -2.4868678800565616
Energy: -2.5219331437434342
Energy: -2.412932788045225
Energy: -2.6457831204197597
Energy: -3.7085506635617156
Energy: -2.989815351148652
Energy: -3.4818489593229627
Energy: -2.304644962970562
Energy: -2.591666584940622
Energy: -2.5558271974014066
Energy: -3.4838418668317916
Energy: -2.35417206967525
Energy: -3.173417553542602
Energy: -2.6500720719201536
Energy: -3.117115760729976
Energy: -2.5934632494177494
Energy: -2.5012368801915885
Energy: -2.4645788797668935
Energy: -2.461001446556856
Energy: -2.5026565348405496
Energy: -2.3999685703288467
Energy: -2.486760667567575
Energy: -3.41195356858983
Energy: -3.786762832216853
Energy: -2.6050215870102122
Energy: -3.6994912575597882
Energy: -2.5917732709935857
Energy: -2.7808694474739792
Energy: -3.471031077330562
Energy: -2.8008536596356324
Energy: -2.4567869268986122
Energy: -3.08887773574035
Energy: -2.4839892513519204
Energy: -3.553959515705461
Energy: -2.5977803298050266
Energy: -2.485924791694881
Energy: -3.068664927060134
Energy: -2.4549677195512487
Energy: -2.779346742156411
Energy: -2.4592636428018513
Energy: 0.8427126357927717
Energy: 0.43065570726256014
Energy: 0.8427098668516995
Energy: -2.613161745090975
Energy: -4.59541849271628
Energy: -3.416660908967298
Energy: 0.27815224252577886
Energy: -2.748345123813014
Energy: 0.27815224252799015
Energy: -2.827645174367524
Energy: 0.27815224252799015
Energy: -2.6365511171250398
Energy: -2.602845151026255
Energy: 0.26311586597288916
Energy: -2.458446569335108
Energy: 0.2631158659707448
Energy: -3.000885452541297
Energy: 0.2631158659714819
Energy: -3.155801951981589
Energy: -2.8736805243190116
Energy: -2.4986159588438075
Energy: -2.6187937827062115
Energy: -2.797734236813604
Energy: -2.4916069347058287
Energy: -3.6989007210823313
Energy: -2.5841096395148786
Energy: -4.7237425528340795
Energy: -2.520395695422645
Energy: -4.107968581483777
Energy: -2.519476501135039
Energy: -2.3068665733854403
Energy: -2.803992282085074
Energy: -2.8807391616147733
Energy: -2.4402180436694088
Energy: -2.878352640978797
Energy: -2.8477992959701353
Energy: -2.723399254019036
Energy: -2.671681024284346
Energy: -2.5380142993759764
Energy: -2.585054748796246
Energy: -2.617879553915802
Energy: -2.562610035443163
Energy: -2.6835462101274747
Energy: 0.45585264969201644
Energy: -2.4582168205492376
Energy: -2.6826380744921097
Energy: -2.524580877924292
Energy: -2.492527657883794
Energy: -2.8507320572788357
Energy: -2.359785412407964
Energy: -4.9984361820622984
Energy: -2.3417658435166433
Energy: -2.5070149958951444
Energy: -2.330308384930107
Energy: -2.6118836979919813
Energy: -2.535689180632601
Energy: -3.4888570230391016
Energy: -2.6414967457232796
Energy: -3.057659165374946
Energy: -2.4820470537438863
Energy: -2.4904865805576235
Energy: -2.3302687263783373
Energy: -2.7230549080311364
Energy: -2.3348506849730524
Energy: -2.503596421881757
Energy: -2.25792546175933
Energy: -2.647807929748677
Energy: -2.47333991949809
Energy: -2.715202033548084
Energy: -2.4786765699121025
Energy: -2.6753035594635213
Energy: -2.5048414502946716
Energy: 0.1070815184227313
Energy: -2.760594704208676
Energy: 0.1070815184242055
Energy: -2.5066630653976723
Energy: 0.1070815184219942
Energy: -2.636532000844209

minimum gb energy = -4.9984361820622984 eV
minimum distance =  2.31707516725576 Angstroms
sigma value = 33


========================================
theta = 22.84350731792459
========================================

Energy: -3.20201221272082
Energy: -2.210018023396023
Energy: -2.9036301864362453
Energy: -2.1518765514148255
Energy: -2.0616484260660624
Energy: -2.841223742259868
Energy: -2.4475676378517157
Energy: -2.305498428265159
Energy: -1.9639049904812693
Energy: -2.38573355386334
Energy: -2.103305028221659
Energy: -3.0275729081323686
Energy: -2.6697976374154164
Energy: -2.4896466423845425
Energy: -2.7084593961597716
Energy: -1.920950588083083
Energy: -2.274950261687075
Energy: -2.194391365996384
Energy: -2.900505931269631
Energy: -2.0343295889985544
Energy: -2.705136064972067
Energy: -2.097869142889811
Energy: -2.5632101719604585
Energy: -2.15194815204215
Energy: -2.5958746106452426
Energy: 0.6340924928702915
Energy: -2.1591490627065375
Energy: 0.634092492872807
Energy: -2.1822844466881133
Energy: 0.6340924928707107
Energy: -2.0905703622434495
Energy: -2.614550187991109
Energy: -2.3401911049828716
Energy: -2.092919784815937
Energy: -2.333143607144364
Energy: -1.9856129602452246
Energy: -2.1501836796475287
Energy: -1.9511525575935065
Energy: -2.8997319981011045
Energy: -1.8941360234738527
Energy: -2.061658254951823
Energy: -2.063316685940231
Energy: -3.0652659919242864
Energy: -2.5499730716819
Energy: -2.4765047850350843
Energy: -1.9741118096367354
Energy: -2.9101199992539026
Energy: -2.103015383264171
Energy: 0.3604062039028301
Energy: -2.236177230822927
Energy: 0.36040610593973116
Energy: -2.3519368094488375
Energy: 0.36040585987667034
Energy: -2.2827042538854587
Energy: -2.173653918699683
Energy: -2.1980869086568595
Energy: -2.436476089629478
Energy: -2.0971614765828566
Energy: -2.343943982089346
Energy: -2.3517823850490758
Energy: -3.9197037171866183
Energy: -2.646972236647003
Energy: -2.846012025279218
Energy: -3.0588525425653663
Energy: -3.6537790145244484
Energy: -2.596764813197453
Energy: 0.4300082604416169
Energy: -2.0364320866030803
Energy: 0.4300082604432939
Energy: -2.263584952307235
Energy: 0.43000826044413243
Energy: -2.129717516388645
Energy: -2.0784194877619595
Energy: -2.680721089446154
Energy: -4.173150455251695
Energy: -2.4660116134559567
Energy: -1.8750885031911173
Energy: -2.582003335229011
Energy: -1.9202042730887587
Energy: -1.8484562379771265
Energy: -2.052629765294976
Energy: -2.476707020564246
Energy: -2.059228232106471
Energy: -2.392823135754793
Energy: -2.162308499022603
Energy: -2.286077683721742
Energy: -2.1759929932181823
Energy: -2.2408582070754455
Energy: -2.6524305457107453
Energy: -2.140715210637018
Energy: -2.6431742207090725
Energy: -2.3831115563928518
Energy: -2.114396573681954
Energy: -2.0974964818183364
Energy: -2.3303336405732895
Energy: -1.9770804643502997
Energy: -2.582649597196148
Energy: -3.0291719652413316
Energy: -2.283310853318222
Energy: -1.9141617208806614
Energy: -1.9206280371827142
Energy: -2.20143239663501
Energy: -2.415637564050859
Energy: -2.8545898736810833
Energy: -2.2788003541115196
Energy: -2.2439184873420857
Energy: -2.352627832670015
Energy: -2.778052047002329
Energy: -2.453410695856851
Energy: -2.004487024756657
Energy: -2.4798032575551137
Energy: -2.1708275467027462
Energy: -2.3382743010549563
Energy: -2.1883340854615105
Energy: -2.1644688617464265
Energy: -2.417016495915424
Energy: -2.1655064615483717
Energy: -1.9327465509364428
Energy: -3.3284858895844294
Energy: -2.10449974813143
Energy: -3.1878526070705866
Energy: -2.2698348699491424
Energy: -2.5254101058977123
Energy: -2.3975265439432785
Energy: -3.02678807333786
Energy: -2.2732173369112365
Energy: -2.57361920263855
Energy: 0.43247123834462914
Energy: -2.7111164114432116
Energy: 0.43247123834546775
Energy: -2.620385499480128
Energy: 0.4324712383467255
Energy: 0.3721970395064208
Energy: -3.5560856781967347
Energy: 0.3721970395085171
Energy: -3.9957786313028953
Energy: 0.3721970395055823
Energy: -3.726264927402859
Energy: -3.2221007764936105
Energy: -2.2883085243358763
Energy: -2.6396724808925316
Energy: -2.2150323583516203
Energy: -3.837435402118396
Energy: -2.103386227909875
Energy: -2.453103218537626
Energy: -2.133148928623735
Energy: -2.6347136315825077
Energy: -1.9898825913449498
Energy: -2.427852878175938
Energy: -2.2296470364190992
Energy: -2.1384978434871984
Energy: -2.0050246450522065
Energy: -1.9689895098311105
Energy: -2.1079430031407282
Energy: -1.9638683659081
Energy: -2.131846967331282
Energy: -2.044059819319194
Energy: -1.9569840792251059
Energy: -1.9702546226717212
Energy: -1.7971690438464312
Energy: -1.9559899408105916
Energy: -1.8926159907131588
Energy: 0.4253977441722908
Energy: -2.1181203552095087
Energy: 0.42539774402939884
Energy: -2.060709848668043
Energy: 0.42539774366185884
Energy: -2.143070436866833
Energy: -2.1711614290467347
Energy: -2.2165820146563315
Energy: -1.8666039427974834
Energy: -2.033728674666691
Energy: -2.228361908071411
Energy: -2.014418903653505
Energy: 0.3726568809125822
Energy: -2.4416218594690013
Energy: 0.3726568809130014
Energy: -2.832203574741204
Energy: 0.3726568809130014
Energy: -3.365904732165183
Energy: -2.483855215921096
Energy: -2.1572000880670332
Energy: -2.0628352366220617
Energy: -2.516704827249655
Energy: -2.082887636241261
Energy: -2.4307059276736447
Energy: 0.3348204659435205
Energy: -1.9868127176014492
Energy: 0.3348204659460361
Energy: -1.763986816557691
Energy: 0.3348204659435205
Energy: -1.9049640541011312
Energy: -3.4148327012606394
Energy: -2.1529260825960845
Energy: -2.123970012101312
Energy: -1.9647151990356573
Energy: -2.27992301473723
Energy: -2.0802450715911465
Energy: -2.547074516600427
Energy: -2.0019068903343653
Energy: -2.5381441348304703
Energy: -1.9589292847689477
Energy: -2.139478192120007
Energy: -1.9616630518483167
Energy: -2.124835173468472
Energy: -2.1943322266464556
Energy: -2.232436080652306
Energy: -2.1028337229011873
Energy: -2.134794771176786
Energy: -2.5733036820525266
Energy: -4.1016986823419295
Energy: -2.794801603849863
Energy: -3.3815124254100994
Energy: -2.5260122916032817
Energy: -2.792498925844717
Energy: -2.6228777765570097
Energy: -2.621345498182161
Energy: -2.1252953393635083
Energy: -2.413504033557209
Energy: -2.164038016871227
Energy: -2.377418510045053
Energy: -2.016702953483237
Energy: -2.075242730815026
Energy: -2.2328220004825243
Energy: -2.4066615739280044
Energy: -2.4159996268993047
Energy: -2.1233746838858893
Energy: -2.1161348215387026
Energy: -2.0542266263840663
Energy: -2.196857877537219
Energy: -2.0045523787739326
Energy: -1.9549913542696522
Energy: -2.0076509391295083
Energy: -1.9197701563021814
Energy: -2.4448046186519004
Energy: -2.9619728897016064
Energy: -2.153870731207518
Energy: -3.0149859317011414
Energy: -2.158260360504203
Energy: -2.8715519628294057
Energy: -2.217594735013179
Energy: 0.37819229568944224
Energy: -2.6613165833569106
Energy: 0.3781922956886037
Energy: -1.9935517877586215
Energy: 0.3781922956877652

minimum gb energy = -4.173150455251695 eV
minimum distance =  2.32306958492794 Angstroms
sigma value = 51


========================================
theta = 26.525352016609688
========================================

Energy: 0.6409341409651924
Energy: -1.7772784994892266
Energy: 0.6409341407282534
Energy: -1.7752292720599763
Energy: 0.6409341400437093
Energy: -1.6814662626051422
Energy: -1.5072249796414954
Energy: 0.4286604829657747
Energy: -1.8124458404396455
Energy: 0.4286604829696604
Energy: -1.6334431883114415
Energy: 0.4286604829395463
Energy: -1.8749021889801651
Energy: 0.6939872812389131
Energy: -1.945885669401695
Energy: 0.6939872498720194
Energy: -1.8812968750274304
Energy: 0.6939872158640036
Energy: -1.7593956486791762
Energy: 0.3205594076352878
Energy: -1.631328019467468
Energy: 0.3205594076352878
Energy: -1.676048241533202
Energy: 0.3205594076352878
Energy: -1.5969642599572946
Energy: -1.4665327238155468
Energy: -1.7297957872113967
Energy: -1.4834402985093713
Energy: -2.5071101928602
Energy: -1.5120592078251054
Energy: -1.8526263187293128
Energy: -1.530853603415253
Energy: -1.8967326621171678
Energy: -1.4407624197984126
Energy: -1.7273924425725873
Energy: -1.476958067362213
Energy: 0.521734513140157
Energy: -1.6772469703442143
Energy: 0.521734478424327
Energy: -1.669646305446061
Energy: 0.521734383254507
Energy: -1.6814998803267678
Energy: -1.8464901482007405
Energy: -1.544037168534561
Energy: -2.05736722834331
Energy: -1.4923571766659716
Energy: -2.030493112728841
Energy: -1.523131161594804
Energy: -1.7984486324205724
Energy: 0.3222588075232658
Energy: -1.6512034191763778
Energy: 0.32225880752423725
Energy: -1.6490585860435338
Energy: 0.32225880752423725
Energy: 0.4641196673009063
Energy: 0.6565098415021066
Energy: 0.4641196672999349
Energy: 0.6565051871973241
Energy: 0.4641196673009063
Energy: 0.6564977067203397
Energy: -1.7318965825118027
Energy: 0.253377270975582
Energy: -1.8314127490455732
Energy: 0.2533772709736391
Energy: -1.8419522748518609
Energy: 0.253377270975582
Energy: 0.6418362831081655
Energy: -1.8185661570656777
Energy: 0.6418313365174093
Energy: -1.831296393099111
Energy: 0.6418177015049774
Energy: -1.8315626803595764
Energy: -1.9173465196122998
Energy: -1.6604687221168695
Energy: -1.6509971049112586
Energy: -1.6777370478381626
Energy: -1.6777294633644797
Energy: -1.682325814615543
Energy: -1.8576912564630452
Energy: -1.8133978945627833
Energy: -1.6364019543228947
Energy: -1.8128013263920342
Energy: -1.61879666330325
Energy: -1.8190103266571311
Energy: -1.6973956487602806
Energy: -1.764339786483739
Energy: -1.6423849077025408
Energy: -1.6877446479899783
Energy: -1.6500271893554688
Energy: -1.7454105181554254
Energy: -1.5426559986414863
Energy: -1.5131801170164025
Energy: -1.6472046206945028
Energy: -1.5812990347410834
Energy: -1.8597044101933116
Energy: -1.7169479670762675
Energy: -1.7450249665941362
Energy: -1.8319305015692875
Energy: -1.7052005178762637
Energy: -1.7706293187806794
Energy: -1.6587802263247355
Energy: -1.7726382770992968
Energy: -1.805788943771037
Energy: 0.5633743596758689
Energy: -1.5712191299801417
Energy: -1.7337723758989132
Energy: -1.7582910331919566
Energy: -1.6292121260266257

minimum gb energy = -2.5071101928602 eV
minimum distance =  2.2963865442219 Angstroms
sigma value = 19


========================================
theta = 31.586338096527925
========================================

Energy: 0.4513134958380239
Energy: 0.15405300290824553
Energy: 0.4513134958380239
Energy: 0.15405300292092236
Energy: 0.4513134958380239
Energy: 0.15405300292610832
Energy: 0.7969086975909146
Energy: -1.4189675144087854
Energy: 0.7969024320523562
Energy: -1.3307348220884316
Energy: -1.2192238701557025
Energy: -1.3960794720005572
Energy: 0.14728823967367805
Energy: -1.459172854949848
Energy: 0.14728997532768293
Energy: -1.444693011736808
Energy: 0.1472882337297337
Energy: -1.3060640101004402
Energy: 0.46273955732683775
Energy: 0.1503627065105238
Energy: 0.4627395573279902
Energy: 0.15036270736353885
Energy: 0.4627395573279902
Energy: 0.15036270650651648
Energy: 0.3205167988156659
Energy: 0.4442362167784332
Energy: 0.32051679881739453
Energy: 0.444236216777857
Energy: 0.3205167988156659
Energy: 0.444236216777857
Energy: 0.3155738487100173
Energy: 0.44461671288300314
Energy: 0.3155738487848997
Energy: 0.4446167128812744
Energy: 0.3155738488194467
Energy: 0.4446167128841556
Energy: 0.46274798081742163
Energy: 0.14897216722175885
Energy: 0.46274798082145524
Energy: 0.14897216725227233
Energy: 0.46274798082203145
Energy: 0.1489721671946765
Energy: 0.14080370318597074
Energy: -1.3496085494465464
Energy: 0.14005901685469083
Energy: -1.4112414973546357
Energy: 0.14006345762491992
Energy: -1.4969364257309106
Energy: 0.7976193594958685
Energy: 0.6821286630575542
Energy: 0.7976180137874137
Energy: 0.6821282765453319
Energy: 0.7976149329317918
Energy: 0.6821277042155396
Energy: 0.4513134958380239
Energy: 0.15405300292668456
Energy: 0.45131349583860014
Energy: 0.1540530029197699
Energy: 0.4513134958380239
Energy: 0.15405300292380344
Energy: 0.7969090432177397
Energy: -1.3403881258121944
Energy: 0.7969026929324206
Energy: -1.5324222186448375
Energy: -1.2258273075690196
Energy: -1.264522893623628
Energy: 0.14728819859419956
Energy: -1.3979560129086634
Energy: 0.14728824157378945
Energy: -1.4444394969080483
Energy: 0.14728913329351564
Energy: -1.247082883082961
Energy: 0.46273955732741395
Energy: 0.1503627074625963
Energy: 0.4627395573279902
Energy: 0.15036270636654742
Energy: 0.4627395573262615
Energy: 0.1503627073935023
Energy: 0.3205167988168183
Energy: 0.4442362167784332
Energy: 0.3205167988156659
Energy: 0.444236216777857
Energy: 0.3205167988156659
Energy: 0.4442362167784332
Energy: 0.315573848793543
Energy: 0.4446167128824269
Energy: 0.3155738489202328
Energy: 0.4446167128806982
Energy: 0.31557384892657125
Energy: 0.4446167128824269
Energy: 0.46274798082260765
Energy: 0.1489721672044723
Energy: 0.46274798082260765
Energy: 0.1489721672119631
Energy: 0.46274798082145524
Energy: 0.14897216723959547
Energy: 0.1407885499695308
Energy: -1.3484334668658478
Energy: 0.14006246138497463
Energy: -1.3272381850032962
Energy: 0.14080557230353857
Energy: -1.2703885361760894
Energy: 0.7976193253527161
Energy: 0.6821286341896429
Energy: 0.7976181605488232
Energy: 0.6821282798732379
Energy: 0.7976150025739162
Energy: 0.6821277086717888
Energy: 0.4513134958380239
Energy: 0.15405300293244675
Energy: 0.4513134958380239
Energy: 0.15405300292726076
Energy: 0.4513134958380239
Energy: 0.15405300289614487
Energy: 0.7969086288167609
Energy: -1.391545715339561
Energy: 0.796901886067182
Energy: -1.3612046882961686
Energy: -1.3516716868885148
Energy: -1.2317295906930026
Energy: 0.14728829696827353
Energy: -1.4915932012664062
Energy: 0.14728960674176758
Energy: -1.494069475387518
Energy: 0.14728821562545347
Energy: -1.3352213446859884
Energy: 0.46273955732683775
Energy: 0.15036270654855433
Energy: 0.46273955732741395
Energy: 0.15036270633658397
Energy: 0.4627395573256853
Energy: 0.15036270766073737
Energy: 0.3205167988179708
Energy: 0.4442362167807382
Energy: 0.3205167988150897
Energy: 0.4442362167807382
Energy: 0.3205167988179708
Energy: 0.444236216777857
Energy: 0.31557384999786886
Energy: 0.44461671288300314
Energy: 0.3155738489236901
Energy: 0.4446167128824269
Energy: 0.31557384909131775
Energy: 0.44461671288300314
Energy: 0.46274798082376006
Energy: 0.1489721672200302
Energy: 0.4627479808231838
Energy: 0.14897216724939122
Energy: 0.46274798082548874
Energy: 0.14897216722982592
Energy: 0.1407892914616752
Energy: -1.3912118940326705
Energy: 0.14078979446610707
Energy: -1.2462032945877004
Energy: 0.14072921964678742
Energy: -1.3015574775802905
Energy: 0.7976193817418866
Energy: 0.6821286332272246
Energy: 0.7976181585600262
Energy: 0.6821282707119433
Energy: 0.7976150181796543
Energy: 0.6821277502252868
Energy: 0.4513134958380239
Energy: 0.15405300291516016
Energy: 0.45131349583860014
Energy: 0.15405300292610832
Energy: 0.4513134958380239
Energy: 0.15405300292437965
Energy: 0.7969080788902686
Energy: -1.4352811732039317
Energy: 0.796902690561747
Energy: -1.6272285670152242
Energy: -1.2856094306411352
Energy: -1.3061527868921579
Energy: 0.14728811158155874
Energy: -1.370756193175151
Energy: 0.1472883490573243
Energy: -1.2869221272873166
Energy: 0.14728985412812312
Energy: -1.3929575259180886

minimum gb energy = -1.6272285670152242 eV
minimum distance =  2.28450229097821 Angstroms
sigma value = 27


========================================
theta = 38.94244126898138
========================================

Energy: 0.34186147927246363
Energy: 0.09338828677223346
Energy: 0.34186147927246363
Energy: 0.09338828677223346
Energy: 0.34186147927246363
Energy: 0.0933882867736449
Energy: -1.7726396450221766
Energy: -0.083779238228881
Energy: -0.9797291450129835
Energy: -0.09129880527271708
Energy: -1.7546105614099372
Energy: -0.0897499584766134
Energy: -0.007603522549718085
Energy: 0.46736687424394574
Energy: -0.00760352254830664
Energy: 0.46736687424535717
Energy: -0.007603522549718085
Energy: 0.46736687424394574
Energy: -0.6393912890343735
Energy: 0.09615221864134028
Energy: -0.23214223154356156
Energy: 0.09615221864698607
Energy: -0.6480041171069753
Energy: 0.09615221864416318
Energy: 0.054121453679129204
Energy: 0.0931736852613225
Energy: 0.055150494954866354
Energy: 0.0931736852613225
Energy: 0.05940471646228266
Energy: 0.09317368526273397
Energy: -0.6159600152908054
Energy: -1.7623363292136371
Energy: -0.7034666511697761
Energy: -1.1988836047718705
Energy: -0.7042307051707035
Energy: -1.5615048391160387
Energy: -0.43790676693974334
Energy: -0.08987935876537594
Energy: -0.5907745523824434
Energy: -0.07998981147315078
Energy: -0.5848456329219043
Energy: -0.09065487189419152
Energy: 0.29660279277841456
Energy: 0.09101954956750795
Energy: 0.2966027927628887
Energy: 0.09101954956891939
Energy: 0.2966027927840604
Energy: 0.09101954956750795
Energy: 0.121066017378462
Energy: -0.007113487262145085
Energy: 0.12127454916445438
Energy: -0.007113487256499307
Energy: 0.1210451258123459
Energy: -0.0071134872649679754
Energy: 0.12932315556845192
Energy: -1.4125386063022676
Energy: 0.12932315556845192
Energy: -1.6138145081078301
Energy: 0.12932315556845192
Energy: -1.2664626742421388
Energy: 0.09414044638244597
Energy: 0.09594601059842109
Energy: 0.09414044638244597
Energy: 0.09594601060124398
Energy: 0.09414044638526886
Energy: 0.09594601059842109
Energy: -0.5974329493863159
Energy: -0.6941782627823961
Energy: -0.7351557370558177
Energy: -0.692792736079635
Energy: -0.20104752006382992
Energy: -0.7645866174597633

minimum gb energy = -1.7726396450221766 eV
minimum distance =  2.33372357362071 Angstroms
sigma value = 9


========================================
theta = 44.00342734889962
========================================

Energy: 0.284705812167476
Energy: -3.7758714489713765
Energy: 0.28472078941316015
Energy: -3.916823237570176
Energy: 0.2847756669636695
Energy: -4.159331975696851
Energy: -4.948718371880278
Energy: -4.037833322210225
Energy: -4.678008275459066
Energy: -2.921089411222765
Energy: -5.85448895718467
Energy: -3.032743068266806
Energy: -0.13529134886195865
Energy: -3.134727208802514
Energy: -0.13529118714987123
Energy: -2.8967013274196183
Energy: -0.13529068307564043
Energy: -2.7522111288484528
Energy: -6.066934486540358
Energy: 0.07925669674214221
Energy: -6.219968745261134
Energy: 0.0792566967445217
Energy: -4.781736089770779
Energy: 0.07925669674333197
Energy: -6.042020012218858
Energy: -5.482259243225873
Energy: -3.9339662818558083
Energy: -5.520683385742755
Energy: -3.852381083610486
Energy: -2.4224495430857718
Energy: -6.299494639600005
Energy: -6.548833487640179
Energy: -4.227066371643743
Energy: -4.8163985566012775
Energy: -4.937410932269899
Energy: -3.669553746110451
Energy: -3.599337335453196
Energy: -5.199835488250714
Energy: -5.702838970162258
Energy: -2.997821949343814
Energy: -3.5968404094741113
Energy: -2.8340841741043135
Energy: -0.039158652808577665
Energy: -5.262353576147072
Energy: -0.03915865280699134
Energy: -4.156244971230735
Energy: -0.03915865280897425
Energy: -4.03873967041814
Energy: -2.6814965510489417
Energy: -5.971156424485462
Energy: -2.70178381764983
Energy: -6.207835984111775
Energy: -2.329123742510749
Energy: -3.159760943571502
Energy: -3.5454396689544434
Energy: -5.082930025454028
Energy: -3.616882421943198
Energy: -5.477903060003942
Energy: -3.0579709865262066
Energy: -2.7930013105999034
Energy: -5.690787994349151
Energy: 0.07742244922824232
Energy: -4.405392586132115
Energy: 0.07742244923617396
Energy: -5.226325555016769
Energy: 0.07742244923974319
Energy: -4.356698161718303
Energy: -5.730908918300324
Energy: -2.517545950399749
Energy: -4.1594198449683235
Energy: -2.5097840878971467
Energy: -5.541463734855367
Energy: -4.0394394808062675
Energy: -3.1550373097642495
Energy: -5.09312929484029
Energy: -2.7965393822874907
Energy: -4.062964806693444
Energy: -2.626177122633166
Energy: -2.4383999836392136
Energy: -5.101462676722648
Energy: -4.577274186831801
Energy: -4.8352705975906805
Energy: -3.7674418305723485
Energy: -4.007641683177888
Energy: -6.00993426299578
Energy: -4.848254678397285
Energy: -4.9403559344592916
Energy: -4.831512842245823
Energy: -5.421725197676229
Energy: -5.42769303379989
Energy: -2.8531074188001253
Energy: -4.585205468624825
Energy: -2.5573360527704576
Energy: -5.555583930811497
Energy: -2.814549296546711
Energy: -5.767634203356127
Energy: -2.8013647505941335
Energy: -5.85433338616909
Energy: -2.372089353347389
Energy: -4.383308983273316
Energy: -2.539000774917141
Energy: -5.3032681133305
Energy: -2.467673116134841
Energy: -3.940459706645783
Energy: -3.0704503862155237
Energy: -5.731089146579176
Energy: -3.2722346206163393
Energy: -4.807475209634907
Energy: -0.03577535139766357
Energy: -3.1333986119846586
Energy: -0.03577535140004306
Energy: -3.0532818826405888
Energy: -0.03577535140083623
Energy: -3.1583675608278994
Energy: -2.8076644144653637
Energy: 0.17980554038607816
Energy: -3.451588261624725
Energy: 0.17980554038250893
Energy: -3.2118034608915913
Energy: 0.1798055403809226
Energy: -0.045473267809033074
Energy: -3.079040042753272
Energy: -0.04547326774601263
Energy: -3.681060106813919
Energy: -0.045473267818947616
Energy: -2.9664375479682876
Energy: -4.9017785179425255
Energy: -4.498378379145183
Energy: -4.450152531151453
Energy: -4.79975285446946
Energy: -4.378995971249106
Energy: -4.450917623062803
Energy: -2.6365976001972835
Energy: -3.955512055718725
Energy: -2.499738159750989
Energy: -3.75785457338209
Energy: -2.6881192020233713
Energy: -5.459340841445145
Energy: -2.7315429007323178
Energy: -4.076002585174011
Energy: -2.882362753355988
Energy: -4.555737934091954
Energy: -2.9054632623504157
Energy: -5.279680687567033
Energy: -6.247621173418627
Energy: -5.630400397796681
Energy: -4.870658946352628
Energy: -5.271453354717723
Energy: -6.045008160188505
Energy: -4.329352871098179
Energy: -3.9607822897987095
Energy: -2.932513748162832
Energy: -4.71606052507263
Energy: -4.238588877561244
Energy: -4.463162548155053
Energy: -4.3899948034507865
Energy: -6.355108112714959
Energy: 0.3096483672306948
Energy: -5.462388043835518
Energy: 0.30964836706658205
Energy: -5.814063282220904
Energy: 0.30964836673323703
Energy: -6.2063152772732435
Energy: -4.623603059299483
Energy: -2.6990755544754075
Energy: -4.660289369154306
Energy: -3.3101006042763705
Energy: -5.180219513477006
Energy: -4.771491026332463
Energy: 0.07477816954242449
Energy: -4.285772363335218
Energy: 0.07477816954361423
Energy: -4.375703304593292
Energy: 0.07477816954321764
Energy: -2.87430612651169
Energy: -2.7042221783497458
Energy: -3.06846767593548
Energy: -2.5964531725506554
Energy: -3.2570707249673645
Energy: -2.616772732158943
Energy: -2.664406658503116
Energy: -6.2102082878136935
Energy: -2.5342852654721937
Energy: -6.358646829676863
Energy: -2.4147088640297256
Energy: -4.337135671664538
Energy: -0.03994699363972516
Energy: -5.9379746691637525
Energy: -0.03994699364170807
Energy: -2.9138523926264166
Energy: -0.0399469936432944
Energy: -3.272102319494143
Energy: -3.73858373901061
Energy: -4.23566623812723
Energy: -4.106655408536291
Energy: -2.7515703063061165
Energy: -3.9361672012450133
Energy: -4.261225584051961
Energy: -6.522933237759715
Energy: -2.825266420200435
Energy: -4.990229158578306
Energy: -2.980264339113615
Energy: -4.404165636079311
Energy: -3.239184276286012
Energy: -5.9136937217048455
Energy: -6.21414241064407
Energy: -3.448329581970988
Energy: -4.377144859405821
Energy: -3.957697272569916
Energy: -5.811203878557081
Energy: -6.349452643324533
Energy: 0.06165011856807638
Energy: -4.155973112579368
Energy: 0.06165011856926613
Energy: -5.560101187747737
Energy: 0.061650118567283224
Energy: -0.13522761882096637
Energy: -2.631227537842953
Energy: -0.13522757754877524
Energy: -2.6063780308745206
Energy: -0.13522736043857897
Energy: -2.933578782351859
Energy: -5.562799185801984
Energy: -2.884420823244517
Energy: -5.392454586888163
Energy: -2.8634407303093408
Energy: -4.501534730606368
Energy: -2.831029928300463
Energy: 0.284707481836947
Energy: -4.448654597218376
Energy: 0.28472324552217054
Energy: -4.816603764268876
Energy: 0.2847775968913236
Energy: -4.632388888442277
Energy: -5.560750068830371
Energy: -5.324656303175317
Energy: -4.817989822126076
Energy: -2.5046260858073177
Energy: -3.6516588598027906
Energy: -3.3145305616510923
Energy: -0.13529136082549625
Energy: -4.132938099107537
Energy: -0.13529123740615343
Energy: -2.7543190020317176
Energy: -0.13529078327548202
Energy: -3.3966898639767433
Energy: -6.166025896189784
Energy: 0.07925669674293537
Energy: -5.335535152186191
Energy: 0.07925669674293537
Energy: -5.015543969018044
Energy: 0.0792566967449183
Energy: -5.096722025336256
Energy: -4.022746341422449
Energy: -3.610843390652432
Energy: -3.409512976538298
Energy: -3.899847856173461
Energy: -5.143471730328986

minimum gb energy = -6.548833487640179 eV
minimum distance =  2.24760747748507 Angstroms
sigma value = 57


========================================
theta = 50.47880364135782
========================================

Energy: 0.3731828632656604
Energy: 0.10019622831526408
Energy: 0.3731828632656604
Energy: 0.10019622845244303
Energy: 0.3731828632656604
Energy: 0.1001962284045966
Energy: 0.40863701624243026
Energy: -0.6327414773192573
Energy: 0.4086370162415275
Energy: -0.6324806199458815
Energy: 0.4086370162415275
Energy: -0.6325932725061356
Energy: 0.2309067917147581
Energy: 0.23680799521849805
Energy: 0.23090681704678406
Energy: 0.23680799526901175
Energy: 0.23090681994338166
Energy: 0.2368079952094704
Energy: 0.07196310872538729
Energy: 0.03997983971791144
Energy: 0.07459986556347852
Energy: 0.03997983998504726
Energy: 0.07532486503484569
Energy: 0.03997983979825736
Energy: 0.40905423381722716
Energy: 0.4063943017923585
Energy: 0.40905423381812994
Energy: 0.4063943017923585
Energy: 0.40905423381722716
Energy: 0.40639430179326136
Energy: 0.035719692550802
Energy: 0.25189413783382764
Energy: 0.035719692550802
Energy: 0.25189413837253105
Energy: 0.03571969254719095
Energy: 0.251894138018812
Energy: 0.03571446832044943
Energy: 0.23491053759299838
Energy: 0.03573029547153025
Energy: 0.2349104586832524
Energy: 0.035712000986649575
Energy: 0.23491052114026334
Energy: 0.4090060278222139
Energy: 0.40695216581111093
Energy: 0.4090060278222139
Energy: 0.40695216581111093
Energy: 0.4090060278222139
Energy: 0.40695216581111093
Energy: 0.12206232816142877
Energy: 0.04241292666072506
Energy: 0.12140417419182783
Energy: 0.042420002620683156
Energy: 0.12208762457554596
Energy: 0.042419194765446734
Energy: 0.231203972570235
Energy: 0.2339754465350321
Energy: 0.23120390723287618
Energy: 0.2339754439759038
Energy: 0.231203873137154
Energy: 0.2339754522623256
Energy: 0.4086021165734791
Energy: -0.6311936098265577
Energy: 0.4086021165743819
Energy: -0.6323297053305693
Energy: 0.4086021165734791
Energy: -0.7275321157350231
Energy: 0.3731828632656604
Energy: 0.10019622872675991
Energy: 0.3731828632656604
Energy: 0.10019622848490146
Energy: 0.3731828632656604
Energy: 0.10019622848490146
Energy: 0.4086370162415275
Energy: -0.6326717337139296
Energy: 0.4086370162415275
Energy: -0.6327157265675157
Energy: 0.4086370162415275
Energy: -0.6322395130533441
Energy: 0.23090681171202845
Energy: 0.23680799522572016
Energy: 0.23090678645037693
Energy: 0.23680799535112215
Energy: 0.23090672176542865
Energy: 0.23680799520134557
Energy: 0.07525261875196675
Energy: 0.03997983998861728
Energy: 0.0752748355243652
Energy: 0.03997983991192344
Energy: 0.07531607287107944
Energy: 0.039979839971505816
Energy: 0.40905423381812994
Energy: 0.4063943017923585
Energy: 0.40905423381812994
Energy: 0.4063943017923585
Energy: 0.40905423381812994
Energy: 0.4063943017923585
Energy: 0.035719692552607527
Energy: 0.2518941382579211
Energy: 0.035719692552607527
Energy: 0.2518941380170065
Energy: 0.03571969255982963
Energy: 0.2518941380133955
Energy: 0.035720606802664964
Energy: 0.23491049785209306
Energy: 0.0357122862793328
Energy: 0.23491083763662604
Energy: 0.0357131929432254
Energy: 0.23491072811598768
Energy: 0.4090060278222139
Energy: 0.40695216581111093
Energy: 0.4090060278222139
Energy: 0.40695216581111093
Energy: 0.4090060278222139
Energy: 0.40695216581111093

minimum gb energy = -0.7275321157350231 eV
minimum distance =  2.47407074526367 Angstroms
sigma value = 11


========================================
theta = 55.8767054592047
========================================

Energy: -3.3601438648926365
Energy: 0.1641049879706998
Energy: -3.336832868796592
Energy: 0.16410504064765255
Energy: -3.3605893008396626
Energy: 0.164105051823847
Energy: -3.686137313494598
Energy: -3.5777965733117907
Energy: -3.6707421410956536
Energy: -3.6824488081833318
Energy: -3.6669806237760176
Energy: -3.689769250787803
Energy: -3.529116103661664
Energy: -3.6468713212309196
Energy: -4.015919530901849
Energy: -3.362023184231765
Energy: -3.6427441221296726
Energy: -3.472264943831864
Energy: -3.8500496397457757
Energy: -3.7949527692318012
Energy: -4.078947069474463
Energy: -3.6529844574531194
Energy: -4.131540321593702
Energy: -3.3530822401411435
Energy: -3.632522284786788
Energy: -4.36652045096363
Energy: -4.028790958189545
Energy: -4.1601767555871465
Energy: -2.9251070417940235
Energy: -3.9842561797481113
Energy: -3.7309886574609314
Energy: -3.822407627310397
Energy: -3.805671978614778
Energy: -3.4050248994206225
Energy: -3.9765922988999467
Energy: -3.5173038748179732
Energy: -4.125613585132321
Energy: -3.961580017181009
Energy: -4.0134970311099325
Energy: -3.9576232395573063
Energy: -3.8878886524796363
Energy: -4.133139729441924
Energy: -3.4284122192807733
Energy: -4.102451733038177
Energy: -3.4370730084896453
Energy: -3.9909637073918804
Energy: -3.623379458444762
Energy: -3.909313703206158
Energy: -3.2338768202652144
Energy: -0.3272398945550358
Energy: -3.4254368163725326
Energy: -0.32724587451120296
Energy: -3.414032629396379
Energy: -0.32722261829389604
Energy: -3.7631443363081343
Energy: -3.3528424275078375
Energy: -0.2745079207230212
Energy: -3.6241378423420456
Energy: -3.7398948078266456
Energy: -3.6465744484928027
Energy: -3.967255884837188
Energy: -3.0893151100881457
Energy: -4.061491897660277
Energy: -3.3069247270810056
Energy: -3.6504082741236443
Energy: -3.369456940507998
Energy: -3.6617973036990055
Energy: -4.1509556955834475
Energy: -3.6142092810132906
Energy: -4.031571901375801
Energy: -3.7551006981740214
Energy: -4.044584115413828
Energy: -3.15281337600586
Energy: -3.517727798554045
Energy: -3.358689195154451
Energy: -3.4623345883799654
Energy: -3.3757284204664706
Energy: -3.5253781653510803
Energy: -3.501106018002796
Energy: -3.541245551629985
Energy: -3.611312764231976
Energy: -3.8553764688801557
Energy: -3.4880715487918397
Energy: -3.337599796010753
Energy: -3.575127438300671
Energy: -2.434455234078314
Energy: -3.8101971252216544
Energy: -2.4537535769972934
Energy: -3.6039532529572975
Energy: -2.639341931014025
Energy: -3.53468146193877
Energy: -3.4269736718633625
Energy: -3.5302405319627588
Energy: -3.5324842244017813
Energy: -3.619991528440123
Energy: -3.7482578533422526
Energy: -3.97851997710851
Energy: -3.560403412796574
Energy: -3.8079323945169623
Energy: -3.658046861497519
Energy: -3.5959195161189266
Energy: -3.474872846326128
Energy: -3.5501519980883227
Energy: -4.154262315878451
Energy: -3.102215962930342
Energy: -3.6567523559492283
Energy: -3.6654862812472015
Energy: -3.423731167055773
Energy: -3.7954802472280447
Energy: -0.2675406855050426
Energy: -3.8552337750107655
Energy: -0.26754068549975224
Energy: -4.0960724135119095
Energy: -0.26754068550239746
Energy: -3.9211941520744813
Energy: -3.7923315184236612
Energy: -3.830922990531616
Energy: -3.8965055710283174
Energy: -3.683220585285813
Energy: -3.513770166417677
Energy: -3.7440586095616473
Energy: -3.0417110920286667
Energy: -4.009736803247114
Energy: -3.244330370987777
Energy: -3.875740322519427
Energy: -3.166214636281628
Energy: -3.6512023531281677
Energy: -3.826409458155671
Energy: -3.4656918125454066
Energy: -3.5372177895445454
Energy: -3.751461778075004
Energy: -3.7180724306641313
Energy: -3.7551799014515104
Energy: -3.863324079289048
Energy: -4.102393875717199
Energy: -3.6206919797651937
Energy: -3.9973126786324684
Energy: -3.7987261876573633
Energy: -3.331998811311916
Energy: -4.089318441066438
Energy: -3.9786410830797974
Energy: -4.418956912120605
Energy: -4.023270528527071
Energy: -4.044782299280958
Energy: -4.0184512362450056
Energy: -3.66897142043276
Energy: -4.428777126714834
Energy: -3.6735734303927146
Energy: -4.0005259959840815
Energy: -3.690319922792058
Energy: -3.047030251785309
Energy: -4.1074573863244845
Energy: -3.357383618253829
Energy: -3.4789160479313437
Energy: -3.2493113247912704
Energy: -3.4121979954674044

minimum gb energy = -4.428777126714834 eV
minimum distance =  2.27735915815532 Angstroms
sigma value = 41


========================================
theta = 58.99241699313286
========================================

Energy: 0.2406396061487538
Energy: 0.13411470984189575
Energy: 0.2406396931668907
Energy: 0.13411470983824728
Energy: 0.24064009684914414
Energy: 0.13411470983824728
Energy: -1.8466010963953117
Energy: -1.4463956356439251
Energy: -2.5192250348544847
Energy: -1.6004999049576925
Energy: -2.8715061684001775
Energy: -1.6040544947722708
Energy: 0.2195589656932436
Energy: -0.9191211269030989
Energy: 0.21955896569532846
Energy: -0.9189942342919233
Energy: 0.21955896569428607
Energy: -0.9191868833333188
Energy: 0.20409123256771494
Energy: 0.11773390279048597
Energy: 0.20409123255312103
Energy: 0.1177339027920496
Energy: 0.20409123254795633
Energy: 0.1177339027920496
Energy: -0.042576470029263506
Energy: -3.350799132977575
Energy: -0.04257647003030592
Energy: -2.5242722031296743
Energy: -0.042576470029784715
Energy: -2.7856108238007677
Energy: -2.055393470499443
Energy: -1.547813332335702
Energy: -1.9439397738715416
Energy: -1.245102711009327
Energy: -2.149368403730062
Energy: -1.6761301247698024
Energy: 0.03231533537133072
Energy: 0.2637948542117784
Energy: 0.03231533269036586
Energy: 0.26396254827603305
Energy: 0.03231531878702734
Energy: 0.26411050750844745
Energy: -2.276742525450675
Energy: 0.11368844589797708
Energy: -2.343390520397492
Energy: 0.11368844589745586
Energy: -2.259931645235649
Energy: 0.11368844589901948
Energy: -2.237802320774022
Energy: -2.161595332639369
Energy: -2.2647357673100554
Energy: -2.3999977436789326
Energy: -2.243747116305922
Energy: -2.47756140796533
Energy: 0.09112313385191949
Energy: -1.464193118238852
Energy: 0.09112313383576194
Energy: -1.4514887009504969
Energy: 0.09112313380396811
Energy: -1.4262556413042926
Energy: 0.15081396175765843
Energy: -1.6119572095808195
Energy: 0.1508139617571372
Energy: -1.6497876741475765
Energy: 0.1508139617613069
Energy: -1.6630852796072761
Energy: -2.253768293616218
Energy: -1.9059942995011865
Energy: -2.3428797520682285
Energy: -2.0068649337251228
Energy: -2.241021111807689
Energy: -1.9250885256323023
Energy: -2.313476029231926
Energy: 0.12947271522808426
Energy: -2.34330913694234
Energy: 0.1294727152244358
Energy: -2.2212460217489687
Energy: 0.12947271522756304
Energy: -0.11052378831206436
Energy: -1.936019836818384
Energy: -0.11052378768272632
Energy: -2.2070545007607745
Energy: -0.1105237867100527
Energy: -1.9735069612087508
Energy: -2.1644087782792307
Energy: -1.5784023164266316
Energy: -2.0001704728011807
Energy: -1.6501412255017878
Energy: -2.013268911159917
Energy: -1.5365616924508927
Energy: -0.04379882027976896
Energy: -1.8806041891568477
Energy: -0.0437988202766417
Energy: -1.9988206447833456
Energy: -0.043798820280811376
Energy: -1.9367197795753266
Energy: -2.2496622956488643
Energy: 0.10054199115810532
Energy: -3.0279372578187265
Energy: 0.10054199116019018
Energy: -2.06797442709135
Energy: 0.10054199114820234
Energy: -0.1185506214275925
Energy: -1.856609276400452
Energy: -0.11842500531063714
Energy: -2.2396075699266405
Energy: -0.11836573679667377
Energy: -1.8618965673696928
Energy: -2.3252842205675757
Energy: -1.8531993515443181
Energy: -2.524185631907531
Energy: -1.7618363230507488
Energy: -2.502674326744104
Energy: -1.7850261939684395
Energy: 0.2415878884599687
Energy: -2.7049029527818043
Energy: 0.24158788832971345
Energy: -2.2596141205441005
Energy: 0.2415878881557239
Energy: -2.2190353977121204
Energy: -2.1730237485515373
Energy: -1.7844893311003904
Energy: -2.279529749212482
Energy: -1.6118189487884371
Energy: -2.3346080424402755
Energy: -1.490983559737583
Energy: 0.024730004418409713
Energy: -1.6818619732438005
Energy: 0.024863690265621314
Energy: -1.6225874454413503
Energy: 0.02486119550596979
Energy: -1.8403559682936772
Energy: 0.11255423796918394
Energy: 0.06925114874479815
Energy: 0.1125542379676203
Energy: 0.06925126571240345
Energy: 0.11255423796814151
Energy: 0.06925172209325943
Energy: -0.04302915602650118
Energy: -2.018921738222433
Energy: -0.043029156027543605
Energy: -2.079252070403742
Energy: -0.04302915602702239
Energy: -1.9435212363413323
Energy: -0.11621645024631616
Energy: -1.8941795573803433
Energy: -0.11619980014754651
Energy: -1.6745650466788629
Energy: -0.1160820737479944
Energy: -2.1006829142983996
Energy: -2.7569379287101428
Energy: 0.02551894356449955
Energy: -2.6233192790834376
Energy: 0.025505419268106143
Energy: -2.7683343643878557
Energy: 0.025689877910050164
Energy: -2.143527626534472
Energy: 0.06778319575562676
Energy: -2.2757166566432887
Energy: 0.06778328873735993
Energy: -2.3448579834125565
Energy: 0.06778334417530296
Energy: -2.2041022892161477
Energy: 0.3108649553223142
Energy: -2.19462202208575
Energy: -1.5782210864661588
Energy: -2.2099016920177363
Energy: -2.123329808662278
Energy: 0.16174406057040455
Energy: -1.099091459052672
Energy: 0.16174406059438026
Energy: -1.2165991116444643
Energy: 0.1617440605724894
Energy: -1.2442088081162548
Energy: -2.6734438786822996
Energy: -2.0166596893380357
Energy: -1.9587373059031308
Energy: -0.0510970965900927
Energy: -1.9962411114228207
Energy: -0.046251656273212254
Energy: -2.177908135361239
Energy: -2.1285400404808192
Energy: -2.384905899558939
Energy: -1.8869412835370276
Energy: -2.00439017105079
Energy: -1.9158491187159297
Energy: -2.358895285891507
Energy: 0.14001221486921614
Energy: -2.337474157442085
Energy: 0.14001221487182217
Energy: -2.3848423232273617
Energy: 0.14001221487077975
Energy: -0.04232347565686369
Energy: -1.7836935420668012
Energy: -0.042323475657384896
Energy: -1.7472046494248141
Energy: -0.04232347565634247
Energy: -1.7164122289583994

minimum gb energy = -3.350799132977575 eV
minimum distance =  2.33529500562475 Angstroms
sigma value = 33


========================================
theta = 62.439396894736774
========================================

Energy: -0.06887023950254657
Energy: -0.32803873191846217
Energy: -0.06887023948971065
Energy: -0.32803873191812966
Energy: -0.06887023949629488
Energy: -0.32803873192325067
Energy: -0.005029201777278018
Energy: -0.5817975280136106
Energy: -0.004470614499493382
Energy: -0.5817943951564228
Energy: -0.004217196343974465
Energy: -0.5817916322910247
Energy: -3.287494656709223
Energy: -4.489167331935814
Energy: -3.165487428164723
Energy: -4.457763053433731
Energy: -2.6322431492380254
Energy: -0.9067320702093671
Energy: -0.2282770438201004
Energy: -0.31944531915981195
Energy: -0.23727619079768564
Energy: -0.3194453191035466
Energy: -0.23757337434563916
Energy: -0.31944531903112006
Energy: -0.32524127852322327
Energy: 0.21016414919730447
Energy: -0.3252412785224917
Energy: 0.21016420061418695
Energy: -0.3252412785290759
Energy: 0.2101643107911687
Energy: -3.3359784536514456
Energy: -2.2475096616319714
Energy: -3.4679311443075376
Energy: -3.802016936133773
Energy: -2.980622375795765
Energy: -3.4923017828937657
Energy: -0.33602513719714705
Energy: 0.02172333119014725
Energy: -0.34197040850671956
Energy: -5.107131350065977
Energy: -0.35220901825603307
Energy: -5.17598861997469
Energy: -0.1344132153703165
Energy: -0.1681133799559394
Energy: -0.13441321498783237
Energy: -0.1681289513377369
Energy: -0.13441321476995408
Energy: -0.16819680035131748
Energy: 0.2094396385396275
Energy: -1.0045572036157489
Energy: 0.2094396561804533
Energy: -1.4477604746594985
Energy: 0.20943974753124756
Energy: -1.4334720290618024
Energy: -4.807509866722564
Energy: -2.6629535563254376
Energy: -0.7949564397741202
Energy: -2.305114644161021
Energy: -0.7952486545965312
Energy: -2.4573269549343304
Energy: -0.1314269274931144
Energy: -0.15309097617575476
Energy: -0.13139364909807913
Energy: -0.15305350588645777
Energy: -0.1313130754486475
Energy: -0.15296655608535886
Energy: -2.960700337591867
Energy: -0.31657777068711546
Energy: -3.298896745997568
Energy: -0.31657777069403226
Energy: -2.61739530314938
Energy: -0.31657777069882076
Energy: -3.302403486631691
Energy: 0.2124933173031937
Energy: -4.1725907477465025
Energy: 0.21249329738049852
Energy: -4.315645795344406
Energy: 0.21249330928938276
Energy: -0.13285407879079233
Energy: -0.13535096744639236
Energy: -0.13308668687686073
Energy: -0.13535096731364357
Energy: -0.12742210809471505
Energy: -0.1353509670935705
Energy: -0.1759782912560005
Energy: -0.35245548852390385
Energy: -0.17597829127429004
Energy: -0.3531400261078564
Energy: -0.17597829125746367
Energy: -0.35988825514728356
Energy: -3.8314210938549853
Energy: -3.5638128268509894
Energy: -3.821841334521099
Energy: -3.309595933696421
Energy: -4.050010154266784
Energy: -0.8337395274091476
Energy: -3.81390785259848
Energy: -0.31891602311709893
Energy: -3.9881889472007055
Energy: -0.3189160231218874
Energy: -3.7939331272974615
Energy: -0.3189160231119778
Energy: -0.31749605394658365
Energy: -0.23697838626900092
Energy: -0.3174960534672647
Energy: -0.23752019264251745
Energy: -0.31749605086256827
Energy: -0.23765537883932075
Energy: -3.7456959057702686
Energy: -0.32204151904891753
Energy: -0.9078016662724857
Energy: -0.32203906143206984
Energy: -4.06883753942067
Energy: -0.322034144791011
Energy: -2.3816542684417907
Energy: -4.335656800133888
Energy: -2.366108578391919
Energy: -1.7267657455500107
Energy: -2.905766670270569
Energy: -4.608415679046424
Energy: -0.3258467013526936
Energy: -0.0659200476564963
Energy: -0.32584670135708316
Energy: -0.06592004765682885
Energy: -0.3258467013574821
Energy: -0.06592004766121833
Energy: -2.5989291365649474
Energy: 0.010335128373642295
Energy: -2.8288707278384497
Energy: -0.009465230042750588
Energy: -2.4668553303334133
Energy: 0.01087485943202472
Energy: -3.7968564749615825
Energy: -4.372038474777008
Energy: -3.969574269799079
Energy: -2.369559535538215
Energy: -3.266294934086622
Energy: -1.1411903680913522
Energy: -0.32433971382290827
Energy: -3.6836333712903127
Energy: -0.32433971380934085
Energy: -3.909381814824234
Energy: -0.3243397138129987
Energy: -3.078197994665098
Energy: 0.2089016370511977
Energy: -0.32672940685015023
Energy: 0.20890176937208926
Energy: -0.32672940685128077
Energy: 0.20890220661205355
Energy: -0.3267294068552713
Energy: -3.921287338590956
Energy: -4.381926419479906
Energy: -0.8532906745053068
Energy: -3.463242218338792
Energy: -0.8526391217639664
Energy: -1.2469663882307473
Energy: -0.017446597573566425
Energy: -3.4576613912911016
Energy: -0.01870366494090436
Energy: -1.3688796311814557
Energy: -0.008229504867963524
Energy: -1.4642863079856443
Energy: -0.07059787931099304
Energy: -0.3232044541216045
Energy: -0.07059787931099304
Energy: -0.32320445412745713
Energy: -0.07059787930474135
Energy: -0.3232044540737191
Energy: -4.570848894905443
Energy: 0.2100191620089306
Energy: -2.198533890287073
Energy: 0.21001916880119992
Energy: -1.502840396404248
Energy: 0.2100191706238356
Energy: -2.9745848971699895
Energy: -4.242798833747527
Energy: -2.5636729865120764
Energy: -3.6391625157716705
Energy: -2.567345530809086
Energy: -3.5600869977347687
Energy: -0.22363831578962146
Energy: -0.31496201606104485
Energy: -0.248600091467254
Energy: -0.3149602680978015
Energy: -0.22300508111162853
Energy: -0.3149581414356842
Energy: -0.32667855309450217
Energy: -3.984089292120246
Energy: -0.3266785531003549
Energy: -2.410482714766975
Energy: -0.32667855309303906
Energy: -2.4844193371390437
Energy: -5.771716034975815
Energy: -4.0173674124487135
Energy: -0.9042839746787193
Energy: -3.325886648371036
Energy: -0.8815440911117227
Energy: -4.07949674043652
Energy: -4.242776538909947
Energy: -0.1797482675574548
Energy: -4.737071105819005
Energy: -0.1797482675216073
Energy: -4.173302333403234
Energy: -0.1797482675519347
Energy: -0.14020770889806464
Energy: -0.1791645008658614
Energy: -0.14020770289224554
Energy: -0.17916450084723928
Energy: -0.1402075759655044
Energy: -0.1791645008157813
Energy: -2.507342641663131
Energy: -2.827714919134306
Energy: -2.4973155111606617
Energy: -4.000290631927373
Energy: -4.243079714069481
Energy: -3.9690834222500238
Energy: -0.32623542693606206
Energy: -2.1074007750251154
Energy: -0.32623542693606206
Energy: -2.4423543132205054
Energy: -0.326235426936461
Energy: -3.755709712983493
Energy: -0.24587561953437062
Energy: -0.3148424813004158
Energy: -0.2448720886669764
Energy: -0.3148412746623717
Energy: -0.23643769495088937
Energy: -0.3148373103256911
Energy: -2.777358164287354
Energy: -5.082926831674038
Energy: -2.7965806255878807
Energy: -4.1688152362185225
Energy: -2.3885104525333394
Energy: -3.9836365019721187
Energy: -4.502673367136428
Energy: 0.21234111620176835
Energy: -3.1045262817876584
Energy: 0.2123411162452642
Energy: -1.8153974751093929
Energy: 0.21234111622371576
Energy: -0.06919424328783116
Energy: -0.3215059369464125
Energy: -0.06919424328596896
Energy: -0.3215059369430872
Energy: -0.0691942432764584
Energy: -0.3215059369452819
Energy: -0.012313462874128527
Energy: -3.8871715135628953
Energy: -0.005021126000289084
Energy: -4.026714549458226
Energy: -0.022260039114277482
Energy: -3.990505588208208
Energy: -5.3020894792728726
Energy: -4.06355729259295
Energy: -0.8531742359340666
Energy: -4.117800461135017
Energy: -0.8527553892087016
Energy: -4.200290501448876
Energy: 0.20403921771286576
Energy: -0.32512464055437296
Energy: 0.20404015456790398
Energy: -0.32512464055437296
Energy: 0.20404250575912067
Energy: -0.3251246405536414
Energy: -0.3259394910082876
Energy: 0.032404090208591266
Energy: -0.3259394910119455
Energy: 0.032410459994301845
Energy: -0.32593949100935177
Energy: 0.03240367971398538
Energy: -3.6236475830598933
Energy: -1.1492293448104303
Energy: -3.263832162752253
Energy: -1.1502859284468783
Energy: -3.97202187711429
Energy: -2.5829791521582637
Energy: -0.5846237089977693
Energy: -0.004862644348745577
Energy: -0.5846545181799899
Energy: -0.005859335113201651
Energy: -0.5845384666172595
Energy: -4.1608784128078815

minimum gb energy = -5.771716034975815 eV
minimum distance =  2.29503054581604 Angstroms
sigma value = 67


========================================
theta = 70.52877936550931
========================================

Energy: -0.022540963194687173
Energy: -0.5483887794083901
Energy: -0.022540963193964876
Energy: -0.5483887794078901
Energy: -0.022540963194214902
Energy: -0.5483887794091126
Energy: -0.019547980850647545
Energy: -0.527552341374195
Energy: -0.019547980848452877
Energy: -0.5275523413734727
Energy: -0.019547980849925248
Energy: -0.5275523413739449
Energy: -0.0643515670841824
Energy: 0.3352782320125257
Energy: -0.064351566651666
Energy: 0.335278232010331
Energy: -0.06435156693927871
Energy: 0.33527823200838636
Energy: -0.019640063498986948
Energy: -0.5275115662449574
Energy: -0.01964006349945922
Energy: -0.5275115662437351
Energy: -0.01964006349923697
Energy: -0.5275115662437351
Energy: -0.022540963194687173
Energy: -0.5483887794093626
Energy: -0.022540963193964876
Energy: -0.5483887794091126
Energy: -0.022540963194214902
Energy: -0.5483887794086125
Energy: -0.019547980849175174
Energy: -0.5275523413736949
Energy: -0.019547980849675226
Energy: -0.5275523413739449
Energy: -0.019547980849925248
Energy: -0.5275523413739449
Energy: -0.06435156764818444
Energy: 0.33527823200983103
Energy: -0.06435156789448737
Energy: 0.33527823200838636
Energy: -0.0643515672608671
Energy: 0.3352782320118034

minimum gb energy = -0.5483887794093626 eV
minimum distance =  2.41783181972902 Angstroms
sigma value = 3


========================================
theta = 77.88488253796277
========================================

Energy: -0.9523483583277702
Energy: -1.166966538998024
Energy: -1.0061847352697242
Energy: -1.1669732673749296
Energy: -0.986801956236558
Energy: -1.1669766864429705
Energy: -1.0264193448916532
Energy: -5.101236293573782
Energy: -1.0264193448949799
Energy: -5.048495058864062
Energy: -1.0264193448983068
Energy: -5.038787722994704
Energy: -1.6347931172699168
Energy: -1.0347455802797931
Energy: -1.6319672140909445
Energy: -1.4427525638759549
Energy: -1.6336330284691503
Energy: -4.106011767007803
Energy: -1.0775535947743762
Energy: -1.4338665307312688
Energy: -1.0775535947743762
Energy: -1.4324489836516732
Energy: -1.0775535947710493
Energy: -1.4234618574805193
Energy: -1.1390820987375663
Energy: -4.4051427616271335
Energy: -1.13908209874422
Energy: -4.293045457356616
Energy: -1.139082098740893
Energy: -4.560700134434805
Energy: -5.291483223145012
Energy: -2.410389302479589
Energy: -4.433277417367838
Energy: -2.410389302479589
Energy: -5.414959147020049
Energy: -2.4103893025095307
Energy: -4.3192238894693435
Energy: -0.9653963352791223
Energy: -3.9769260794121366
Energy: -0.9703425209809228
Energy: -3.958430137276656
Energy: -0.9711288820070193
Energy: -1.1863356240249654
Energy: -2.0675277160029752
Energy: -1.1863356240249654
Energy: -1.9125045052351135
Energy: -1.1863356240282923
Energy: -2.1895913662901347
Energy: -1.351485942717163
Energy: -5.542410474974923
Energy: -1.3514859427138362
Energy: -5.105974782727965
Energy: -1.351485942717163
Energy: -4.9160857554520065
Energy: -1.2569677965916264
Energy: -1.1480317003917422
Energy: -1.263727670811732
Energy: -1.1480317003983955
Energy: -1.2654732250045615
Energy: -1.148031700388415
Energy: -1.7871426680283715
Energy: -1.0031200939711176
Energy: -4.982056708227494
Energy: -1.002213020777991
Energy: -4.764043950783368
Energy: -1.0031141233372456
Energy: -2.08851564577938
Energy: -4.710578126190952
Energy: -2.053614299383857
Energy: -4.6563588213815
Energy: -1.9863575802608722
Energy: -4.672882319300483
Energy: -4.343446639481023
Energy: -1.4417192826818717
Energy: -5.516951628876088
Energy: -1.3913449038869743
Energy: -1.9299698229981699
Energy: -1.376279286627278
Energy: -4.068400907195775
Energy: -4.656053408300971
Energy: -3.895790303297091
Energy: -3.7932067228462896
Energy: -3.95331302096313
Energy: -3.9340943695919175
Energy: -1.7685109668934587
Energy: -1.108987740884367
Energy: -1.9302586205434693
Energy: -1.1100949532387896
Energy: -1.9128074952321992
Energy: -1.1096902884897075
Energy: -1.0001898897426116
Energy: -1.9440035685505712
Energy: -1.0001898897459385
Energy: -1.788894344626019
Energy: -1.0001898897459385
Energy: -4.912941520121589
Energy: -4.20600618126242
Energy: -2.1712813726568303
Energy: -5.991805755057325
Energy: -2.171255566088456
Energy: -5.128777580762569
Energy: -2.1713327393998845
Energy: -1.762177745745206
Energy: -2.080232001174499
Energy: -2.1844204937727003
Energy: -4.1949987707598515
Energy: -4.764745458660707
Energy: -4.92404941611663
Energy: -4.180665079627338
Energy: -1.4248768350142211
Energy: -1.7520891100516813
Energy: -1.4240371247929025
Energy: -1.7461359085803634
Energy: -1.4259489305870345
Energy: -1.1528984047501931
Energy: -1.3239930309406258
Energy: -1.1528984049663145
Energy: -1.3241638900364587
Energy: -1.1528984053952913
Energy: -1.322004491580079
Energy: -1.5454068560481817
Energy: -2.285230361584388
Energy: -4.672577313096354
Energy: -2.2852304043880585
Energy: -3.451988432642959
Energy: -2.2852303644474983
Energy: -1.360931988293461
Energy: -1.0749059111536108
Energy: -1.3544084607844422
Energy: -1.0749059111469572
Energy: -1.3609221999675667
Energy: -1.0749059110904016
Energy: -3.8329103611008652
Energy: -3.717792516429483
Energy: -3.8718729291519103
Energy: -4.551651661359439
Energy: -5.096784081551534
Energy: -3.786288732838656
Energy: -1.93375379110925
Energy: -1.4130979947289473
Energy: -1.7484135872046678
Energy: -1.438557555409302
Energy: -1.9181973822773595
Energy: -1.409921524903753
Energy: -3.9527240909605457
Energy: -1.136462765512973
Energy: -3.9711986393208436
Energy: -1.1364627655096464
Energy: -3.9046175422677782
Energy: -1.1364627655063193
Energy: -2.0572581214790193
Energy: -1.1110702772969043
Energy: -1.8527442739268272
Energy: -1.1110702773434795
Energy: -2.274507603843099
Energy: -1.1110702773567869
Energy: -1.1736019957173367
Energy: -4.962703033238052
Energy: -1.1736019957173367
Energy: -4.750035821714462
Energy: -1.1736019957206636
Energy: -4.954841138172487
Energy: -1.621276970809666
Energy: -1.50651412365696
Energy: -1.706840182673333
Energy: -1.5065143417453908
Energy: -1.7333691620755263
Energy: -1.5065145498379149
Energy: -4.143317223830961
Energy: -1.3376660778329215
Energy: -4.123603940968709
Energy: -1.33766607770989
Energy: -3.6932502883035396
Energy: -1.3376660776234537
Energy: -0.9634062843443499
Energy: -4.917377633163192
Energy: -1.0148585695559895
Energy: -5.670615587497079
Energy: -0.9634062843443499
Energy: -4.8435197403610974
Energy: -3.9380642048936476
Energy: -1.1533427650931345
Energy: -3.9436542852919203
Energy: -1.1533427651031147
Energy: -1.8311515478838376
Energy: -1.153342765099788
Energy: -4.153204513841892
Energy: -3.981395955744292
Energy: -3.728554706533057
Energy: -3.9813959568549624
Energy: -4.318914392168776
Energy: -3.9813959519999402
Energy: -4.721395539851042
Energy: -1.3237592412057262
Energy: -4.97817115616684
Energy: -1.311483529034448
Energy: -5.08423980469078
Energy: -1.3114137451589816
Energy: -3.9522653223650215
Energy: -4.695390090881769
Energy: -3.7359382660013485
Energy: -3.974302346491084
Energy: -3.7198576649820585
Energy: -5.111766642550712
Energy: -1.3195135401474536
Energy: -1.0521910501430312
Energy: -1.319513539725191
Energy: -1.052191039418856
Energy: -1.319513539026864
Energy: -1.0521910336227713
Energy: -4.899754444711448
Energy: -2.192153219769199
Energy: -4.192819543297923
Energy: -2.192153219775853
Energy: -3.841927856884181
Energy: -2.19215321977918
Energy: -1.3436067897127173
Energy: -2.226204149872585
Energy: -1.3259534048698625
Energy: -4.9447416436543365
Energy: -1.3337439340739183
Energy: -2.3544925626056856
Energy: -5.013099731285282
Energy: -3.896202581176842
Energy: -3.9769300918480806
Energy: -4.1055431938253735
Energy: -4.235746275762166
Energy: -2.169277626512618
Energy: -1.53714776484739
Energy: -1.075684440498061
Energy: -1.5347883468751338
Energy: -1.075684440498061
Energy: -1.5349241798611284
Energy: -1.0756844405013881
Energy: -4.721748246797609
Energy: -1.1425993259368434
Energy: -4.915701808273546
Energy: -1.14259932594017
Energy: -4.917786736616094
Energy: -1.142599325943497
Energy: -1.1448419499488576
Energy: -4.633831171272053
Energy: -1.1454364139474165
Energy: -4.7301960744853035
Energy: -1.1448419498590336
Energy: -4.505604329683225
Energy: -0.9881368678391772
Energy: -4.913802519740659
Energy: -0.988136867829197
Energy: -4.917114017705577
Energy: -0.988136867829197
Energy: -4.914880570062262
Energy: -2.1440469491632883
Energy: -4.386316809304705
Energy: -1.621474331786887
Energy: -4.5596891569389
Energy: -2.8603240962202627
Energy: -4.976946718264433
Energy: -4.320699971146557
Energy: -1.3406682540913049
Energy: -5.02465599136112
Energy: -1.3406682541012853
Energy: -4.31338849621605
Energy: -1.3406682541112658
Energy: -1.0016519519316567
Energy: -1.1521089612393147
Energy: -1.0016519519316567
Energy: -1.1521089611462247
Energy: -1.0016519519349834
Energy: -1.1521089610531343
Energy: -1.0288912366548402
Energy: -1.2942537372633454
Energy: -1.0288912024472159
Energy: -1.2942537372467113
Energy: -1.0288911807793566
Energy: -1.2942537372401182
Energy: -1.9750711976648605
Energy: -1.059719314750899
Energy: -1.9461887497219954
Energy: -5.4177131724780825
Energy: -2.0258235054701355
Energy: -5.211459121931135
Energy: -4.975499023394147
Energy: -1.3665237975721674
Energy: -4.765614537168491
Energy: -1.349612279406023
Energy: -4.975523166718787
Energy: -1.3470145494857118
Energy: -1.149618952391614
Energy: -4.521649607865598
Energy: -1.1496189524547626
Energy: -4.045827378288433
Energy: -1.1496189524281484
Energy: -4.1126530793365035
Energy: -1.1502548921943199
Energy: -2.204526269898562
Energy: -1.1502548921943199
Energy: -2.204512405768484
Energy: -1.1502548921976465
Energy: -2.2045341916899908
Energy: -1.2370391451405893
Energy: -2.2378003669419333
Energy: -1.2362033723065549
Energy: -2.237800427220234
Energy: -1.2249993199401839
Energy: -2.237800309091173

minimum gb energy = -5.991805755057325 eV
minimum distance =  2.29130134527464 Angstroms
sigma value = 81


========================================
theta = 80.63108442154517
========================================

Energy: -0.7069698906279178
Energy: -0.7239252325606975
Energy: -0.7815396359655372
Energy: -0.7239252333744418
Energy: -0.7069698906283745
Energy: -0.7239252326040745
Energy: -0.595872015303243
Energy: -2.509428589404626
Energy: -0.595425920388619
Energy: -2.5094285922329314
Energy: -0.5958217026525061
Energy: -2.5094285866927124
Energy: -1.185236468531643
Energy: -0.7751365342672224
Energy: -1.309640819881856
Energy: -0.7751365342681356
Energy: -1.3153276879808808
Energy: -0.7751365342708751
Energy: -0.48510392967974975
Energy: -0.7022665986651108
Energy: -0.4851039296788366
Energy: -0.704420037551629
Energy: -0.4851039296774668
Energy: -0.704520754130727
Energy: -0.6891881725673658
Energy: -0.7370296115781351
Energy: -0.6891881722930737
Energy: -0.7370296115790483
Energy: -0.6891881723181869
Energy: -0.7370296115785917
Energy: -0.7087511822090417
Energy: -0.77103647754762
Energy: -0.7087512972649839
Energy: -0.771036477549903
Energy: -0.7087511827580825
Energy: -0.7710364775462502
Energy: -1.0414433851007237
Energy: -0.7883012661649003
Energy: -1.0414433851819571
Energy: -0.7883012661744473
Energy: -1.0414433852746054
Energy: -0.7883012661730774
Energy: -0.9290587862886405
Energy: -0.7137658500486543
Energy: -0.9184936419406109
Energy: -0.6791603444154697
Energy: -4.704086314599858
Energy: -0.6613650920603039
Energy: -1.536183253601775
Energy: -0.7379013613541474
Energy: -1.332845909093024
Energy: -0.762767717621449
Energy: -1.566288790182166
Energy: -0.7626160742177582
Energy: -1.257234576688999
Energy: -0.24661319886897562
Energy: -1.2605757425460569
Energy: -0.24661319833226303
Energy: -1.2655352098453216
Energy: -0.24661319858418174
Energy: -0.6897986760061299
Energy: -0.9839571978173847
Energy: -0.693368287999053
Energy: -0.9839571978178413
Energy: -0.7014469574924757
Energy: -0.9839571978187546
Energy: -0.7811514769405477
Energy: -0.704823088662353
Energy: -0.7811514769405477
Energy: -0.7048230889220339
Energy: -0.7811514769391777
Energy: -0.7048230887897029
Energy: -0.6666236173076651
Energy: -3.415348241907531
Energy: -0.6686654829245076
Energy: -3.800675135816111
Energy: -0.6691443436966382
Energy: -3.427346386863464
Energy: -0.7681083666686991
Energy: -0.7671983235307488
Energy: -0.7629625919025943
Energy: -0.7671983235321187
Energy: -0.7682232524732209
Energy: -0.7671983235325752
Energy: -0.7613996133262478
Energy: -1.2769635519518878
Energy: -0.7613996133084819
Energy: -1.2769635595390445
Energy: -0.7613996133153309
Energy: -1.2769635145807117
Energy: -0.7087300481736206
Energy: -0.7266438782854241
Energy: -0.708730069826009
Energy: -0.7266438782845109
Energy: -0.7087300862485421
Energy: -0.7266438782854241
Energy: -0.7235736569385222
Energy: -0.7691920969236402
Energy: -0.723589450095391
Energy: -0.7691920969231836
Energy: -0.7235912857604865
Energy: -0.769192096920444
Energy: -1.2778249453934107
Energy: -0.397944981909359
Energy: -1.280569081294169
Energy: -0.39794498190844585
Energy: -1.2778249453929542
Energy: -0.39794498190707606
Energy: -0.7813710155792966
Energy: -3.523076226947805
Energy: -0.7813710155710777
Energy: -3.591628086580077
Energy: -0.78137101557884
Energy: -3.5923794061462937
Energy: -0.699965643033113
Energy: -1.3388806363837809
Energy: -0.699808173816406
Energy: -0.8354667792591726
Energy: -0.6914880096877841
Energy: -0.9328838878268252
Energy: -0.6986055930939038
Energy: -0.6805935067327128
Energy: -0.6986055930943604
Energy: -0.6805935074401522
Energy: -0.6986055930939038
Energy: -0.6805935070289216
Energy: -0.6947611403710913
Energy: -1.3032610271817098
Energy: -0.7826525388487302
Energy: -1.3553091983813523
Energy: -0.6947611403578499
Energy: -2.847276696950271
Energy: -0.6947687094023092
Energy: -1.050214817401498
Energy: -0.7687274695952363
Energy: -1.0502148174403088
Energy: -0.6947687094027658
Energy: -1.050214817454422
Energy: -0.6991705091114772
Energy: -3.278396092039993
Energy: -0.6823844344245896
Energy: -3.278169928211051
Energy: -0.7019047482406898
Energy: -3.285180570738551
Energy: -0.759428679745528
Energy: -1.41502156289865
Energy: -0.7457667600215784
Energy: -0.9555465952284098
Energy: -0.7457739541000784
Energy: -1.439366330811257
Energy: -0.771860668161199
Energy: -1.5983390905738966
Energy: -0.7718606681780518
Energy: -1.8517630813754093
Energy: -0.7718606681716594
Energy: -1.418085379554194
Energy: -1.2784301726164466
Energy: -0.5136844787203955
Energy: -1.2784301726178162
Energy: -0.5136844787135464
Energy: -1.27843017261736
Energy: -0.5136844787176559
Energy: -0.6793680015928769
Energy: -0.7696024738719824
Energy: -0.6794307706564957
Energy: -0.769602473863307
Energy: -0.6793351772535411
Energy: -0.769602473880658
Energy: -0.7095731478287141
Energy: -0.6915244851704428
Energy: -0.7042985248254037
Energy: -0.6916265325319398
Energy: -0.7095732585114242
Energy: -0.692376267359805
Energy: -0.7610876387556972
Energy: -2.8594924896964646
Energy: -0.7610876387579801
Energy: -2.8594926140382815
Energy: -0.7610876387561537
Energy: -2.859491939563377
Energy: -0.7037379873429286
Energy: -0.7615781958643422
Energy: -0.7031613636691035
Energy: -0.7615781958643422
Energy: -0.7040841854939616
Energy: -0.7615781958652553
Energy: -0.7094099156819047
Energy: -0.9550602265389824
Energy: -0.7094099156819047
Energy: -0.8770834311226573
Energy: -0.7094099156823613
Energy: -0.9379870036779457
Energy: -0.7807012061457731
Energy: -0.7095282835759976
Energy: -0.7807012061357278
Energy: -0.7095243450411475
Energy: -0.7807012061325317
Energy: -0.7095282807239492
Energy: -0.7633763038975753
Energy: -1.0169235185346956
Energy: -0.7633763038852471
Energy: -1.0169235113181738
Energy: -0.7633763038834207
Energy: -1.0169234991770546
Energy: -1.2053304789858628
Energy: -0.234066192734047
Energy: -1.2043586713257257
Energy: -0.2340661928184765
Energy: -1.197173085984386
Energy: -0.23406619280614827
Energy: -1.5485424377921275
Energy: -0.6923271548044456
Energy: -0.9550023089600882
Energy: -0.6931988966409722
Energy: -0.9131542071051092
Energy: -0.6904208618302852
Energy: -0.704445258721714
Energy: -0.7558911960732777
Energy: -0.7044452493208176
Energy: -0.7558911960723645
Energy: -0.7044452434314661
Energy: -0.755891196069625
Energy: -0.9711648857152794
Energy: -0.7936553540028917
Energy: -0.9711648857139096
Energy: -0.7936553540015217
Energy: -0.9711648857166492
Energy: -0.7936553540042613

minimum gb energy = -4.704086314599858 eV
minimum distance =  2.39798258851803 Angstroms
sigma value = 43


========================================
theta = 82.945868617881
========================================

Energy: -0.23154053165066363
Energy: -0.5606425380535279
Energy: -0.23154053165122446
Energy: -0.560642538052967
Energy: -0.23154053165122446
Energy: -0.5606425380546496
Energy: -0.46061699290366825
Energy: -0.5847112381332996
Energy: -0.4606169929047899
Energy: -0.5847112381338603
Energy: -0.46061699290422903
Energy: -0.5847112381299343
Energy: -0.7695838560150822
Energy: -0.2115680633569153
Energy: -0.769583587806126
Energy: -0.211568281682355
Energy: -0.7695828336071056
Energy: -0.2115481227249272
Energy: -0.5660494061132373
Energy: -0.7474033451422147
Energy: -0.5660490584327486
Energy: -0.7482204016325957
Energy: -0.5660471281663644
Energy: -0.7483901659654505
Energy: -0.5534212623878131
Energy: -0.9369842133454597
Energy: -0.5534212623894955
Energy: -0.9671081425921788
Energy: -0.5534212623906172
Energy: -0.9600347311709818
Energy: -0.6538429508364562
Energy: -0.4297195311517403
Energy: -0.6560463612203303
Energy: -0.42971953115117933
Energy: -0.615137663845234
Energy: -0.4297195311500577
Energy: -0.49527359573980195
Energy: -0.22524012855073988
Energy: -0.49527359594048476
Energy: -0.2252401285328181
Energy: -0.4952735958603085
Energy: -0.22524012853337896
Energy: -0.4388698550607577
Energy: -0.7195518809138753
Energy: -0.43886985494807756
Energy: -0.7547765642957819
Energy: -0.43886985502881465
Energy: -0.7017174518483672
Energy: -0.9335922755161651
Energy: -0.7559105083291481
Energy: -1.107739371636122
Energy: -0.7559105083285872
Energy: -1.0825410240596898
Energy: -0.7559105083280264
Energy: -0.8853761655266442
Energy: -0.3568856796085136
Energy: -0.8853619610064732
Energy: -0.3542064437417638
Energy: -0.8854277438903354
Energy: -0.3513257160624707
Energy: -0.46459651955428277
Energy: -0.7565088025914142
Energy: -0.46751652753243667
Energy: -0.756325678539112
Energy: -0.4650450389157106
Energy: -0.7515891877650775
Energy: -0.43206504213209707
Energy: -1.343604947837136
Energy: -0.43206504213209707
Energy: -1.2866736295580847
Energy: -0.4320650421315362
Energy: -2.785696309387821
Energy: -2.2781268917254867
Energy: -0.4488866835278343
Energy: -2.8604816551916428
Energy: -0.4488866835278343
Energy: -2.667016333903248
Energy: -0.44888668352671257
Energy: -0.7652516481009299
Energy: -0.40036632958838075
Energy: -0.7652516481009299
Energy: -0.40036632958838075
Energy: -0.7652516480986865
Energy: -0.40036632958894164
Energy: -0.44349043841026714
Energy: -0.7431889882386801
Energy: -0.4434904383581335
Energy: -0.741839292080387
Energy: -0.4434904384489659
Energy: -0.7382668539294037
Energy: -0.5194041197032799
Energy: -2.9302872649344627
Energy: -0.5194041196382467
Energy: -2.9650427056324573
Energy: -0.5194041195648007
Energy: -2.9649531387130788
Energy: -0.5635092895790106
Energy: -0.5908610196810561
Energy: -0.5523486023678696
Energy: -0.5908610196771301
Energy: -0.5526444335530607
Energy: -0.5908610196827386
Energy: -0.3501373015753822
Energy: -0.47529893089303116
Energy: -0.3501373017115926
Energy: -0.47529893089303116
Energy: -0.3501373021017921
Energy: -0.47529893089303116
Energy: -0.3884990595695929
Energy: -0.46219796136554325
Energy: -0.39615812770615894
Energy: -0.46219796136610414
Energy: -0.3941586478489606
Energy: -0.4621979613644216
Energy: -0.5740501886629958
Energy: -0.5857077707589076
Energy: -0.58155654270501
Energy: -0.585707770764516
Energy: -0.5789809612632996
Energy: -0.5857077707678812
Energy: -0.49639900072628174
Energy: -0.690655797804921
Energy: -0.4963990011108473
Energy: -0.6906557989126788
Energy: -0.49639900061977105
Energy: -0.6906559241601805
Energy: -0.33221196116638124
Energy: -1.0340549798133682
Energy: -0.35965072532779774
Energy: -1.0367519660467874
Energy: -0.3630270366744782
Energy: -1.035301880786819
Energy: -0.7586567778378581
Energy: -0.38258597994304017
Energy: -0.7586567778367365
Energy: -0.3825859799458445
Energy: -0.7586567778350538
Energy: -0.38258597994752697
Energy: -2.6055016932517283
Energy: -0.4543239262968862
Energy: -0.9223434516026214
Energy: -0.4543239263013731
Energy: -1.215190055991823
Energy: -0.4543239262996905
Energy: -0.39083412568492637
Energy: -0.5572758859241335
Energy: -0.3908341256854873
Energy: -0.5572758859235726
Energy: -0.3908341256854873
Energy: -0.5572758859241335
Energy: -0.35143797429589574
Energy: -0.7284821899958386
Energy: -0.3558324236782135
Energy: -0.7284821898977405
Energy: -0.35424803192813614
Energy: -0.7284821900339764
Energy: -0.8438203668391498
Energy: -0.5545717791474245
Energy: -0.8440588097730252
Energy: -0.5545717791373292
Energy: -0.8426927948301
Energy: -0.5545717791334033
Energy: -2.2443680660195944
Energy: -0.7579618161834205
Energy: -0.6381054138922282
Energy: -0.7579618161867856
Energy: -0.795439906795164
Energy: -0.7579618161811771
Energy: -0.4051400035024986
Energy: -0.7494601410165743
Energy: -0.40514000349969437
Energy: -0.7579337529057619
Energy: -0.40514000349969437
Energy: -0.7573211242820687
Energy: -0.3934868836197601
Energy: -0.4985440407249324
Energy: -0.3934868836208818
Energy: -0.49854404073839287
Energy: -0.3934868836197601
Energy: -0.4985440408140568
Energy: -0.6607624369930493
Energy: -0.4293893799334097
Energy: -0.661115474216439
Energy: -0.42938937993284876
Energy: -0.6633858275211091
Energy: -0.429389379932288

minimum gb energy = -2.9650427056324573 eV
minimum distance =  2.39562121697343 Angstroms
sigma value = 57


========================================
theta = 86.6277133165661
========================================

Energy: -0.747456308379487
Energy: -1.2306015168836884
Energy: -0.7476825438661817
Energy: -1.2308564328016423
Energy: -0.7472758377266078
Energy: -1.230520262636313
Energy: -0.8854717734673528
Energy: -1.2146378972314953
Energy: -0.8854717700528765
Energy: -1.2302512201175078
Energy: -0.8854717661768121
Energy: -1.2144119461585139
Energy: -1.4839398157330712
Energy: -0.7297310160124811
Energy: -1.724364894795827
Energy: -0.7297114016425201
Energy: -1.7177684586961874
Energy: -0.7299095265676523
Energy: -0.7455985249040137
Energy: -1.2344076011184923
Energy: -0.7462155119773728
Energy: -1.1956568347655046
Energy: -0.7479050184292235
Energy: -1.1954903058979194
Energy: -1.1115814612806656
Energy: -1.9626231682443234
Energy: -1.1115815893572183
Energy: -1.2076150615282544
Energy: -1.1115821327062065
Energy: -1.20370951508129
Energy: -1.4782936308518388
Energy: -1.010904361462279
Energy: -1.4855864999641466
Energy: -1.009820249674906
Energy: -1.4938421877217039
Energy: -1.016215788319836
Energy: -1.264199792745716
Energy: -0.8758493534367449
Energy: -1.2139369182086917
Energy: -0.8735560765155393
Energy: -1.1976983803065797
Energy: -0.8746686870572731
Energy: -0.7600590892023934
Energy: -1.2588309339798864
Energy: -0.7578528297688137
Energy: -1.2619472614579255
Energy: -0.7595577047200127
Energy: -1.2630715485807011
Energy: -1.279549710384563
Energy: -1.274505601758926
Energy: -1.2660269195701488
Energy: -1.2759335997859145
Energy: -1.22662449670444
Energy: -1.2761546873561533
Energy: -1.783064597614468
Energy: -1.0393864175154188
Energy: -1.7816719037130013
Energy: -1.0385530595555414
Energy: -1.782805058817863
Energy: -1.041231854513682
Energy: -1.2798741689206816
Energy: -1.1504593802752294
Energy: -1.2736534759958855
Energy: -1.1785323587883938
Energy: -1.2540531160305315
Energy: -1.2189139351853902
Energy: -1.2691940154451564
Energy: -2.854138880421381
Energy: -1.2385058978358696
Energy: -1.1985503949636525
Energy: -1.2175546560532875
Energy: -1.1717812362604811
Energy: -1.6159538187615932
Energy: -1.2686421170711712
Energy: -1.5771634551996252
Energy: -1.2688599415575894
Energy: -1.6948703422067766
Energy: -1.268284776673924
Energy: -1.13045867786223
Energy: -1.2469060494709199
Energy: -1.1691951213991656
Energy: -1.247796255640947
Energy: -1.1591167722162163
Energy: -1.247120756772071
Energy: -1.224842377964891
Energy: -1.2605574215644897
Energy: -1.227143391521048
Energy: -1.2477725889015334
Energy: -1.2256841040847744
Energy: -1.2598511987000052
Energy: -1.3169748319488903
Energy: -1.260571489633458
Energy: -1.212479361349561
Energy: -1.2611786731297252
Energy: -1.2343860280865522
Energy: -1.2659239604231132
Energy: -1.7847494537000477
Energy: -1.0239947036545323
Energy: -1.7891977452004382
Energy: -1.0305999790379594
Energy: -1.7891707405874842
Energy: -1.03316815109767
Energy: -1.2721345470791927
Energy: -1.7180764066638732
Energy: -1.2682417812920257
Energy: -1.7143394168323605
Energy: -1.269794302035669
Energy: -1.519330618037439
Energy: -1.7826107578964459
Energy: -1.0353218611410362
Energy: -1.7817435005359028
Energy: -1.0358810778884386
Energy: -1.7825412406296373
Energy: -1.0355735161519672
Energy: -1.2853716541678781
Energy: -1.2534581460157954
Energy: -1.2156219240602406
Energy: -1.2675608431153251
Energy: -1.2468143427886127
Energy: -1.2605940405250766
Energy: -1.23208849066645
Energy: -1.2614542477137953
Energy: -1.2314117241557476
Energy: -1.2562426098824813
Energy: -1.2321580781202692
Energy: -1.2604145804797624
Energy: -1.1694958425638748
Energy: -1.5290478835324168
Energy: -1.1702670463977873
Energy: -1.5291160782083342
Energy: -1.1611846193001192
Energy: -1.5280136108663445
Energy: -1.5950890123995525
Energy: -1.2531757776778978
Energy: -1.5747313805065948
Energy: -1.2531791422406204
Energy: -1.7399165896421873
Energy: -1.2693904018718496
Energy: -1.0712045619086232
Energy: -1.1774834373900451
Energy: -1.0857171032036073
Energy: -1.2353126510615287
Energy: -1.0854530233603232
Energy: -1.236083890234644

minimum gb energy = -2.854138880421381 eV
minimum distance =  2.37421659900484 Angstroms
sigma value = 17


========================================
theta = 93.3722866834339
========================================

Energy: -1.4303048955566515
Energy: -1.3603559754048282
Energy: -1.4303048954077864
Energy: -1.360355975464346
Energy: -1.4303048954160025
Energy: -1.3603559753863423
Energy: -1.5819876541627256
Energy: -1.4735507815284346
Energy: -1.5819876127004922
Energy: -1.4735506319602119
Energy: -1.5819876562034223
Energy: -1.4735501546915803
Energy: -1.610935961908303
Energy: -1.02776656014372
Energy: -1.6109359780965409
Energy: -1.0277665611784461
Energy: -1.6109357853867436
Energy: -1.027766560315132
Energy: -1.9233651866996657
Energy: -1.244621270327516
Energy: -1.9233651693165403
Energy: -1.339315002097129
Energy: -1.9233651913087382
Energy: -1.314418185971345
Energy: -1.6566922510299076
Energy: -1.465393328804297
Energy: -1.7113872595355293
Energy: -1.4332017795587502
Energy: -1.704565742804531
Energy: -1.4352817082889338
Energy: -1.7605552737631125
Energy: -1.4068644328821187
Energy: -1.760555273439755
Energy: -1.4068644328656872
Energy: -1.7605552737456538
Energy: -1.40686443287493
Energy: -1.974257479707362
Energy: -1.9862108255373954
Energy: -1.9742574796960655
Energy: -1.970604224548737
Energy: -1.974257479707362
Energy: -1.9749747670725473
Energy: -1.7835522908894685
Energy: -1.5119511923728053
Energy: -1.7835522909017922
Energy: -1.5119709018828775
Energy: -1.7835522908781718
Energy: -1.3661422625233444
Energy: -1.644788643681611
Energy: -1.477051524406324
Energy: -1.619108371615149
Energy: -1.4770515246218958
Energy: -1.628357432293639
Energy: -1.4770515244720506
Energy: -1.348656563619443
Energy: -1.4300792834195224
Energy: -1.2639242462601568
Energy: -1.4300792833846052
Energy: -1.2630310637532136
Energy: -1.4300792831423788
Energy: -1.50286097608315
Energy: -2.0258096405873687
Energy: -1.502860976458837
Energy: -1.983378803480921
Energy: -1.5028609766682468
Energy: -1.977853906348398
Energy: -1.591355521211826
Energy: -1.4903657030417785
Energy: -1.5463356167145452
Energy: -1.4903653007420445
Energy: -1.73611783592058
Energy: -1.490365383157318
Energy: -1.8352456320919042
Energy: -1.503001638442566
Energy: -1.8352456316936239
Energy: -1.5030016194755622
Energy: -1.8352456315263201
Energy: -1.5030016620628024
Energy: -1.4401478366113354
Energy: -1.8282773802452632
Energy: -1.4401478359923017
Energy: -1.828277380203157
Energy: -1.4401478362427906
Energy: -1.8282773802452632
Energy: -1.7768428569836299
Energy: -1.9837912300128164
Energy: -1.7719935614622415
Energy: -1.9806952861928317
Energy: -1.580948428664626
Energy: -2.007271684436387
Energy: -1.7023026714171974
Energy: -1.3358648405270936
Energy: -1.6540867475001586
Energy: -1.3358648403823368
Energy: -1.7247534327611025
Energy: -1.3358648408206693
Energy: -1.3637765385650584
Energy: -2.114781867945162
Energy: -1.3637765385619776
Energy: -2.1147818688587985
Energy: -1.3637765385188914
Energy: -2.1147818711602535

minimum gb energy = -2.1147818711602535 eV
minimum distance =  2.384166618076 Angstroms
sigma value = 17


========================================
theta = 97.054131382119
========================================

Energy: -2.018325834914213
Energy: -2.3302521939601633
Energy: -2.0183258349086604
Energy: -2.3302521939526284
Energy: -2.0183258348971598
Energy: -2.330252193960956
Energy: -2.5110698975578947
Energy: -2.4436195653001302
Energy: -2.5110698980930275
Energy: -2.421762453598065
Energy: -2.5110699005103014
Energy: -2.416534474077463
Energy: -2.365502063677374
Energy: -2.410225034399587
Energy: -2.365502063650839
Energy: -2.410225298508831
Energy: -2.365502063563627
Energy: -2.4102249925994013
Energy: -2.437586831477975
Energy: -2.6965027890186137
Energy: -2.437586831579031
Energy: -2.509549560285752
Energy: -2.437586831481148
Energy: -2.728975527496489
Energy: -2.8709418411568333
Energy: -2.7865368571850757
Energy: -2.785273160698404
Energy: -2.681481338476078
Energy: -2.4677781374545718
Energy: -2.6857798347525383
Energy: -2.9326589415005833
Energy: -2.582071353410593
Energy: -2.932658890292108
Energy: -2.582071353409799
Energy: -2.932658870880513
Energy: -2.582071353410989
Energy: -2.4311528697297313
Energy: -2.9082094894255412
Energy: -2.4311528698435145
Energy: -2.8627041432403812
Energy: -2.4311528697780784
Energy: -2.8562230071953634
Energy: -2.3691479330014915
Energy: -2.3681632306854863
Energy: -2.36914793338084
Energy: -2.4499056000773765
Energy: -2.3691479344820756
Energy: -2.524452596430939
Energy: -2.6058174320086174
Energy: -2.3454960653246677
Energy: -2.6058174321790752
Energy: -2.3454960632930875
Energy: -2.6058174322873064
Energy: -2.3454960666660876
Energy: -2.6370009127961813
Energy: -2.830307825220878
Energy: -2.63700090778602
Energy: -2.8376543987925635
Energy: -2.637000907091137
Energy: -2.8438364521633335
Energy: -2.2928532730020477
Energy: -2.437958766616565
Energy: -2.292853275933075
Energy: -2.4342357805528194
Energy: -2.292853274576982
Energy: -2.4479158372422876
Energy: -2.4243695965722525
Energy: -2.2263953168770945
Energy: -2.2022400097150614
Energy: -2.285087974397007
Energy: -2.130185157221712
Energy: -2.19070074929749
Energy: -1.9683897087821565
Energy: -2.5815899075331608
Energy: -1.9683897078898478
Energy: -2.5593266854997676
Energy: -1.9683897055490416
Energy: -2.5405305224905006
Energy: -2.010691035718452
Energy: -2.225609948492469
Energy: -2.010691035896445
Energy: -2.162901926954277
Energy: -2.0106910358020946
Energy: -2.184088589031954
Energy: -3.47864979644132
Energy: -1.997405954699702
Energy: -2.556809811175944
Energy: -1.9974059593118756
Energy: -2.5302321863122543
Energy: -1.9974059651346694
Energy: -2.5681650929511806
Energy: -2.341939446180006
Energy: -2.6133815710223485
Energy: -2.3419394455588507
Energy: -2.5120702383020563
Energy: -2.341939445714239
Energy: -2.0215800471791003
Energy: -3.1302561312841406
Energy: -2.0215800471791003
Energy: -3.17004623246687
Energy: -2.021580047179497
Energy: -3.1662619408474972
Energy: -3.26967408357901
Energy: -2.7011504633305843
Energy: -2.4622491351287406
Energy: -2.464945930516979
Energy: -2.517183629283756
Energy: -2.4753403135924565
Energy: -2.672926415735651
Energy: -2.133865708877799
Energy: -2.5358926876822987
Energy: -2.147735822192384
Energy: -2.5414256556511527
Energy: -2.145384534929163
Energy: -2.022535738695803
Energy: -3.6131419275573946
Energy: -2.022535738695803
Energy: -3.6146057834294014
Energy: -2.0225357386965954
Energy: -3.610129587186253
Energy: -2.638208955916725
Energy: -2.198930388298009
Energy: -2.537680490321936
Energy: -2.12680146940342
Energy: -2.533404581221493
Energy: -2.1315690114427523
Energy: -3.4508465541338373
Energy: -3.4359029382941753
Energy: -2.466114342598803
Energy: -2.5047218384636
Energy: -2.471593073269369
Energy: -2.4892516577625843
Energy: -2.0231779564945236
Energy: -3.176430886078838
Energy: -2.0231779564933334
Energy: -2.989295334132726
Energy: -2.0231779564941266
Energy: -3.1424241024531865
Energy: -2.547242865807301
Energy: -2.563293011253349
Energy: -2.560031204832745
Energy: -2.5632929855048103
Energy: -2.511475030285019
Energy: -2.5632929928771926
Energy: -2.0854493057667534
Energy: -1.9886387144297366
Energy: -2.587181536918225
Energy: -1.9886387248453077
Energy: -2.5369668891843413
Energy: -1.9886387436008486
Energy: -2.0105152979999654
Energy: -2.2460786658874587
Energy: -2.010515297877854
Energy: -2.1853910735914224
Energy: -2.0105152976471516
Energy: -2.1712602518973054
Energy: -1.9457159281858998
Energy: -2.5362887167913315
Energy: -1.9457159281847098
Energy: -2.578811368475137
Energy: -1.9457159281870893
Energy: -2.580638584126402
Energy: -2.3839672884055045
Energy: -2.239036666680107
Energy: -2.126849853530956
Energy: -2.3619927221477584
Energy: -2.1254071324017687
Energy: -2.2889758064867847
Energy: -2.300565733518528
Energy: -2.476571668425822
Energy: -2.300565735758638
Energy: -2.488777903649987
Energy: -2.3005657361709027
Energy: -2.4333833211527787
Energy: -2.590269387030257
Energy: -2.4144195597803204
Energy: -2.590269388450164
Energy: -2.4144195598088745
Energy: -2.590269387767971
Energy: -2.4144195595813445
Energy: -3.0091440137210403
Energy: -2.245144903257545
Energy: -2.959028859576064
Energy: -2.245144903236166
Energy: -2.937229567337769
Energy: -2.245144903240528
Energy: -2.439166016126578
Energy: -2.375415075974773
Energy: -2.4391660173598027
Energy: -2.5993393463310106
Energy: -2.4391660222391645
Energy: -2.607866595380619
Energy: -2.432171691546247
Energy: -2.9083136454493084
Energy: -2.432171691545454
Energy: -2.860034689925407
Energy: -2.4321716915446605
Energy: -2.864263863287748
Energy: -2.9116269199980573
Energy: -2.083921272521179
Energy: -2.9116269200004368
Energy: -2.083921272520386
Energy: -2.9116269199988505
Energy: -2.083921272521179
Energy: -3.5474884597901624
Energy: -2.750668445652512
Energy: -2.5291157997643996
Energy: -2.682483295174371
Energy: -2.342304395522753
Energy: -2.693727145655095
Energy: -2.418343533654186
Energy: -2.806293980830942
Energy: -2.4183435336811168
Energy: -2.6407452449385316
Energy: -2.4183435336732217
Energy: -2.636603735223159
Energy: -2.3654513972185898
Energy: -2.3917041611168384
Energy: -2.3654513972384192
Energy: -2.3917041611160457
Energy: -2.365451397236833
Energy: -2.3917041609281737
Energy: -2.534253158506128
Energy: -2.2121946466895133
Energy: -2.534253163833807
Energy: -2.2121946471810583
Energy: -2.534253167910848
Energy: -2.2121946478093517
Energy: -2.0183258348662263
Energy: -2.330252193954611
Energy: -2.018325834854329
Energy: -2.3302521939569902
Energy: -2.0183258348226385
Energy: -2.330252193955008
Energy: -2.5110698974877357
Energy: -2.2363298840881116
Energy: -2.511069898171911
Energy: -2.339273841703912
Energy: -2.511069900312912
Energy: -2.344535001217437
Energy: -2.365502063680547
Energy: -2.410225106606489
Energy: -2.3655020636548048
Energy: -2.4102252926119134
Energy: -2.365502063575525
Energy: -2.4102250444496534
Energy: -2.437586831419281
Energy: -2.6956781767503477
Energy: -2.4375868313689515
Energy: -2.514262286288407
Energy: -2.4375868314414895
Energy: -2.6343563781575434
Energy: -2.8669313276726447
Energy: -2.6856778867060584
Energy: -2.524919317913732
Energy: -2.6819955006626484
Energy: -2.3663374489166227
Energy: -2.6992458322759547

minimum gb energy = -3.6146057834294014 eV
minimum distance =  2.3069115967068 Angstroms
sigma value = 57


========================================
theta = 99.36891557845483
========================================

Energy: -2.9198261608776166
Energy: -3.462093604361383
Energy: -2.919826160912486
Energy: -3.462093604276205
Energy: -2.9198261608931144
Energy: -3.462093604292348
Energy: -3.5185004695704523
Energy: -3.0742187864060844
Energy: -3.5185004695595334
Energy: -3.0506346170865
Energy: -3.5185004695898243
Energy: -3.144639633760154
Energy: -3.726251113179022
Energy: -3.035936727479595
Energy: -3.7262511016772213
Energy: -3.1814997725240546
Energy: -3.726251065766653
Energy: -3.213560719321065
Energy: -3.271524647103358
Energy: -3.508776016638174
Energy: -3.271524647105296
Energy: -3.519919879337821
Energy: -3.2715246471040036
Energy: -3.5210122364422127
Energy: -3.2719205734759087
Energy: -3.694754407134282
Energy: -3.4426761276408993
Energy: -3.5877546762112345
Energy: -3.2990871593754125
Energy: -3.580913623973311
Energy: -3.9021780035959357
Energy: -3.2171655872645277
Energy: -3.90217800353782
Energy: -3.217165587256133
Energy: -3.902178003449413
Energy: -3.217165587289711
Energy: -3.534079385534804
Energy: -3.23715435086117
Energy: -3.5340793855412613
Energy: -3.141963447136338
Energy: -3.5340793855205974
Energy: -3.1495810808753038
Energy: -3.924630004674485
Energy: -3.3421801191794573
Energy: -3.3347248601586985
Energy: -3.3058694955430936
Energy: -3.3324045448567507
Energy: -3.331374131669229
Energy: -4.053558667868281
Energy: -3.2650245606360238
Energy: -3.942087316898894
Energy: -3.2650245606101946
Energy: -3.86361109010811
Energy: -3.2650245605785537
Energy: -3.485913887947187
Energy: -3.370854894920674
Energy: -3.4859138875457187
Energy: -3.110909941458123
Energy: -3.4859138873689064
Energy: -3.4417818682949575
Energy: -3.628259763956271
Energy: -3.201318312308832
Energy: -3.628259763946585
Energy: -3.179932635937403
Energy: -3.628259763954334
Energy: -3.214927405464253
Energy: -3.7088826628899616
Energy: -3.273993185765149
Energy: -3.931308136400237
Energy: -3.769723169959208
Energy: -3.8078464661611515
Energy: -3.3553206622591465
Energy: -3.1814740713465035
Energy: -3.543053808220357
Energy: -3.1814740718628527
Energy: -3.5430538075226163
Energy: -3.1814740707991596
Energy: -3.5430538077284868
Energy: -3.47417430591511
Energy: -3.0206840381874156
Energy: -3.2646228341775454
Energy: -2.9673956405868993
Energy: -3.4546778375207787
Energy: -3.1172359771261404
Energy: -3.4843190172430125
Energy: -3.086347388937137
Energy: -3.621971073741251
Energy: -3.086347394813925
Energy: -3.637563257126121
Energy: -3.0863473945170066
Energy: -3.2653348943309823
Energy: -3.308999949160003
Energy: -3.2714166090598233
Energy: -3.17077655483041
Energy: -3.2124936541922207
Energy: -3.288190275039641
Energy: -3.2438245566264543
Energy: -3.6101991648351666
Energy: -3.378823436392001
Energy: -3.666824241617596
Energy: -3.280451791486685
Energy: -3.7618449913821657
Energy: -3.47499725622753
Energy: -3.0921399962309906
Energy: -3.637817295306471
Energy: -3.0921399996021703
Energy: -3.6128202680199903
Energy: -3.0921399999933064
Energy: -3.323937737563603
Energy: -3.5027680204467013
Energy: -3.3295354717602472
Energy: -3.502768020447347
Energy: -3.2883770874591502
Energy: -3.502768020444764
Energy: -3.379557735112022
Energy: -3.4509185983233728
Energy: -3.3249464499196764
Energy: -3.413529539626604
Energy: -3.377455599709147
Energy: -3.448122718326442
Energy: -3.616164284102624
Energy: -3.7745373011969257
Energy: -3.618521377625842
Energy: -3.766362243148717
Energy: -3.492955754773127
Energy: -3.8412474653291437
Energy: -3.664425607960032
Energy: -3.361755570206535
Energy: -3.38116459897249
Energy: -3.169667676507045
Energy: -3.485434308179231
Energy: -3.3447911144186846
Energy: -2.9982770136970083
Energy: -4.581232343286616
Energy: -2.99827701374673
Energy: -4.581232343316321
Energy: -2.9982770135304686
Energy: -4.581232343319549
Energy: -3.4444583073222823
Energy: -3.339743221315228
Energy: -3.4219704184894044
Energy: -3.339743221566945
Energy: -3.6639531507710363
Energy: -3.3397432213358917
Energy: -3.6774078301263073
Energy: -3.5411025056437198
Energy: -3.6836611729264797
Energy: -4.18606317008512
Energy: -3.7778209803371565
Energy: -3.397477652489184
Energy: -3.6064531281341834
Energy: -3.8929897504434243
Energy: -3.606453128149622
Energy: -3.980951860168378
Energy: -3.606453128191595
Energy: -3.710384644686009
Energy: -3.66550058337296
Energy: -3.6226657068591877
Energy: -3.5771605985086303
Energy: -3.6226657056386404
Energy: -3.5720401382671736
Energy: -3.622665705812283

minimum gb energy = -4.581232343319549 eV
minimum distance =  2.36414759201026 Angstroms
sigma value = 43


========================================
theta = 102.11511746203723
========================================

Energy: -1.9902432781034507
Energy: -2.44901232027327
Energy: -1.990243277825054
Energy: -2.449012320272329
Energy: -1.9902432772724519
Energy: -2.44901232027327
Energy: -2.4110165319274817
Energy: -2.2316111843098514
Energy: -2.4109814734355863
Energy: -2.241513982488325
Energy: -2.4118850498358366
Energy: -2.280482171279146
Energy: -2.0441529172111417
Energy: -2.251430471541145
Energy: -2.0327657214507315
Energy: -2.251430471547261
Energy: -1.9898663140523782
Energy: -2.251430471542086
Energy: -2.142620956852633
Energy: -2.149846188604479
Energy: -2.142620973876026
Energy: -2.176153123017052
Energy: -2.142621006163553
Energy: -2.1287418645810106
Energy: -2.524952161311232
Energy: -2.375279485369181
Energy: -2.5432155658843
Energy: -2.3736031027505495
Energy: -2.5676631030006933
Energy: -2.3702052314373403
Energy: -2.677218926935863
Energy: -2.360964132013256
Energy: -2.6723320390855165
Energy: -2.360964131942213
Energy: -2.6322437053916374
Energy: -2.360964131755988
Energy: -2.3132472036028533
Energy: -2.096141413099441
Energy: -2.467720112581671
Energy: -2.0161622719041525
Energy: -2.412318043398624
Energy: -1.9988107425108406
Energy: -2.1160453606196743
Energy: -2.5111256140217515
Energy: -2.0901332843081146
Energy: -2.5345030365828762
Energy: -2.0055947834025907
Energy: -2.533001544843334
Energy: -2.660639958640957
Energy: -2.355922671328594
Energy: -2.660639958641898
Energy: -2.3559226713328285
Energy: -2.6606399587942486
Energy: -2.355922671354898
Energy: -2.4307173704056058
Energy: -2.5172317213625046
Energy: -2.4307173684699586
Energy: -2.570455101879975
Energy: -2.4307173684422008
Energy: -2.514920221752899
Energy: -2.736193240960184
Energy: -2.499775617207028
Energy: -2.736193239222995
Energy: -2.507254565174871
Energy: -2.7361932334790557
Energy: -2.535958963824638
Energy: -2.6646529643130314
Energy: -2.423910280137444
Energy: -2.773936706544639
Energy: -2.4239102805696455
Energy: -2.6245650175421544
Energy: -2.423910280702236
Energy: -2.424263000460935
Energy: -2.638673259591846
Energy: -2.4242630005324055
Energy: -2.5962274653892146
Energy: -2.424263000557341
Energy: -2.594443145389826
Energy: -2.662395259141554
Energy: -2.55350422818873
Energy: -2.6638771612438537
Energy: -2.590787541935377
Energy: -2.6550163226119166
Energy: -2.5234374382761353
Energy: -2.24406407794671
Energy: -2.4454124239271566
Energy: -2.3120895575249394
Energy: -2.445412423934214
Energy: -2.1877063260931338
Energy: -2.4454124239295094
Energy: -2.2569480680670964
Energy: -2.50153080495705
Energy: -2.256948056814887
Energy: -2.5015308050859195
Energy: -2.2569480641205684
Energy: -2.5015308050515745
Energy: -2.301835027704095
Energy: -2.093557762628772
Energy: -2.333367168517087
Energy: -2.154577267612427
Energy: -2.32494144535483
Energy: -1.999994677450041
Energy: -2.7607039517434955
Energy: -2.1761092311694825
Energy: -2.809056420160485
Energy: -2.2934726358321127
Energy: -2.12466309679975
Energy: -2.311634716595709
Energy: -2.4387164882802135
Energy: -2.4159047538813243
Energy: -2.43873002045162
Energy: -2.415775204145074
Energy: -2.438800806960844
Energy: -2.4157973677640756
Energy: -2.3231860870085623
Energy: -2.4406311405222683
Energy: -2.3475260924028047
Energy: -2.422424632639391
Energy: -2.268315914327539
Energy: -2.3788552735967206
Energy: -2.110589407710282
Energy: -2.1265893617413347
Energy: -2.0965777617911394
Energy: -2.1265893607875834
Energy: -2.247931047557949
Energy: -2.1265893589201568
Energy: -2.1209570208837683
Energy: -2.575411330015663
Energy: -2.0904812596683002
Energy: -2.777276033462338
Energy: -2.1043963276150897
Energy: -2.574541258028042
Energy: -2.240015828499814
Energy: -2.355616858316619
Energy: -2.2400158192091286
Energy: -2.516512371300631
Energy: -2.2400158262147705
Energy: -2.4382233707560204
Energy: -2.167518425631014
Energy: -2.2657659929324203
Energy: -2.1895049951203345
Energy: -2.265765989387042
Energy: -2.2597901779240632
Energy: -2.265765934024659
Energy: -2.3350130494256502
Energy: -2.7614506709169255
Energy: -2.2912770855070828
Energy: -2.7180009294365326
Energy: -2.30440546232294
Energy: -2.709975866500922
Energy: -2.27867922769347
Energy: -1.8902930668759237
Energy: -2.2786792597453718
Energy: -1.8907954660881054
Energy: -2.27867924713501
Energy: -1.9866877458145047
Energy: -2.130305039749907
Energy: -2.454203167732678
Energy: -2.1346933865289675
Energy: -2.4542031680364804
Energy: -2.166196138257198
Energy: -2.4542031686506727
Energy: -2.5853741366992717
Energy: -2.897034822615211
Energy: -2.5748489645906654
Energy: -2.8970348124563583
Energy: -2.528924992959557
Energy: -2.8970347575101805
Energy: -2.3522957356459373
Energy: -2.4402351190897917
Energy: -2.3522957356440553
Energy: -2.312406224089827
Energy: -2.3522957356464076
Energy: -2.320368808958471
Energy: -2.753816461368064
Energy: -2.603831664777308
Energy: -2.7694790010015584
Energy: -2.603831664773544
Energy: -2.7421025647045267
Energy: -2.603831664763664
Energy: -2.684840674307261
Energy: -2.3978657822111993
Energy: -2.4728223296682725
Energy: -2.3588870663334958
Energy: -2.4723765415444445
Energy: -2.4151150796447585
Energy: -2.419740804472497
Energy: -3.0855396472209295
Energy: -2.419740804472497
Energy: -3.0855426914218067
Energy: -2.419740804480495
Energy: -3.085546283779176
Energy: -2.8800423168003113
Energy: -2.673513180505334
Energy: -2.8785603960417907
Energy: -2.6735131805636736
Energy: -2.88761306570969
Energy: -2.673513180543914
Energy: -2.6196978601528773
Energy: -2.7076788325564363
Energy: -2.622591162291892
Energy: -2.7076792612918656
Energy: -2.707761825503438
Energy: -2.7076797655018257
Energy: -2.36147622224799
Energy: -3.1292959887100316
Energy: -2.3614762225066266
Energy: -3.048296744834914
Energy: -2.361476220673972
Energy: -3.1320590507528556
Energy: -2.7546114756678404
Energy: -2.5968850463249633
Energy: -2.736595642885434
Energy: -2.5968860905077293
Energy: -2.7183337736244204
Energy: -2.596886836029201

minimum gb energy = -3.1320590507528556 eV
minimum distance =  2.37596181483728 Angstroms
sigma value = 81


========================================
theta = 109.47122063449069
========================================

Energy: 0.14795801352712062
Energy: -1.7131146245225617
Energy: 0.009057898496358968
Energy: -1.7085733741043294
Energy: 0.14795801352712062
Energy: -1.7540694552056648
Energy: -2.193695018947306
Energy: -0.13169103946922464
Energy: -2.1614744861059396
Energy: -0.13169103946922464
Energy: -2.0975735865501983
Energy: -0.13169103946922464
Energy: -1.0300485108161017
Energy: -0.13162097420654323
Energy: -0.8084356323738632
Energy: -0.13162097420654323
Energy: -0.9369485095111493
Energy: -0.13162097420481456
Energy: 0.009057898496358968
Energy: -1.7457426063457573
Energy: 0.009057898496358968
Energy: -1.805686034871883
Energy: 0.009057898496358968
Energy: -1.739965744042543
Energy: -2.171844630515158
Energy: -0.1316910394709533
Energy: -2.112409389829769
Energy: -0.13169103946922464
Energy: -2.120346771164292
Energy: -0.13169103946922464
Energy: -0.7321228996249066
Energy: -0.13162097420654323
Energy: -0.8560679451432639
Energy: -0.13162097420654323
Energy: -0.9539505020146974
Energy: -0.13162097420654323
Energy: 0.1479580135288493
Energy: -1.7135579063641542
Energy: 0.009057898496358968
Energy: -1.7198303696126294
Energy: 0.14795801352712062
Energy: -1.720838592840691
Energy: -2.173207908311256
Energy: -0.1316910394709533
Energy: -2.1383947198670032
Energy: -0.1316910394709533
Energy: -2.1557361676339193
Energy: -0.1316910394709533
Energy: -1.0610790682853501
Energy: -0.13162097420654323
Energy: -0.8024704758360315
Energy: -0.13162097420654323
Energy: -0.8312321342416232
Energy: -0.13162097420481456
Energy: 0.009057898496358968
Energy: -1.7633348172787124
Energy: 0.009057898496358968
Energy: -1.7718873046825667
Energy: 0.009057898496358968
Energy: -1.7440970919029155

minimum gb energy = -2.193695018947306 eV
minimum distance =  2.36542107861264 Angstroms
sigma value = 3


========================================
theta = 117.56060310526324
========================================

Energy: -1.4278006771472922
Energy: -1.2091568145294176
Energy: -1.4277976363675702
Energy: -1.2296039804757963
Energy: -1.4278121446547167
Energy: -1.2371322254170551
Energy: -1.1538419128343054
Energy: -2.7149755337457244
Energy: -1.159236862016772
Energy: -2.884573742141158
Energy: -1.1501458705642755
Energy: -2.9538529688127277
Energy: -4.352533578744276
Energy: -1.2508887171799097
Energy: -3.591610541961373
Energy: -1.2497539614194895
Energy: -3.578813412221229
Energy: -1.2592005716920236
Energy: -0.9631868651337929
Energy: -0.9534086393367681
Energy: -0.952595086956598
Energy: -0.9646705124500446
Energy: -0.8012782508144727
Energy: -0.9455183516188045
Energy: -4.484832522889386
Energy: -3.0294370135224096
Energy: -3.8775622785838477
Energy: -3.0780234167511127
Energy: -3.595125206320685
Energy: -2.958371199346356
Energy: -3.1658539058162836
Energy: -1.2887781846966144
Energy: -2.4267323330159196
Energy: -1.2678675938900164
Energy: -2.4260718406331114
Energy: -1.2909934447861957
Energy: -1.3118959988583023
Energy: -1.1475316336724632
Energy: -1.3076545729336169
Energy: -1.1475304221795177
Energy: -1.295424105834209
Energy: -1.1475324591650966
Energy: -1.1403700790843128
Energy: -1.0436614790736696
Energy: -1.140370079085347
Energy: -1.0872717556607876
Energy: -1.1403700791680693
Energy: -1.0366360332087134
Energy: -3.585149426474228
Energy: -0.7634927817428939
Energy: -3.1212865441667517
Energy: -0.7635205405769178
Energy: -2.9773417435927625
Energy: -0.763558953130869
Energy: -1.1207242256893726
Energy: -1.1931394463987617
Energy: -1.039375731128906
Energy: -1.2477909251274113
Energy: -1.1035855023952705
Energy: -1.2448350834032904
Energy: -0.8786017241615576
Energy: -0.9885850267476055
Energy: -0.9053046927230959
Energy: -0.9476242450252127
Energy: -0.9014232864487359
Energy: -0.9379600339816985
Energy: -1.362553696549427
Energy: -2.9451836132501357
Energy: -1.4615868606193134
Energy: -4.417128812170977
Energy: -1.4538133613017545
Energy: -2.973471376811544
Energy: -1.0396327095309907
Energy: -1.3502981428876464
Energy: -1.0003404204632724
Energy: -1.3502981428871292
Energy: -1.0334174463325787
Energy: -1.3502981428757483
Energy: -1.0899343864976547
Energy: -3.943128224170424
Energy: -1.1041867178904021
Energy: -3.9489909494686195
Energy: -5.030590172542744
Energy: -3.9746326043650573
Energy: -1.3797890570970583
Energy: -4.1847235082339
Energy: -1.37978905709861
Energy: -3.4822107130425692
Energy: -1.3797890570996447
Energy: -3.2847188714095443
Energy: -3.2850852168533433
Energy: -1.3053249409045025
Energy: -2.590065352003189
Energy: -1.3053249409024332
Energy: -3.1046217949502015
Energy: -1.305324940903468
Energy: -1.288853245670539
Energy: -1.1427446633032305
Energy: -1.184903822662911
Energy: -1.1148269574278658
Energy: -1.3100317053361878
Energy: -1.1159788025000394
Energy: -1.0971957006973638
Energy: -1.0673050595834246
Energy: -1.205952967888058
Energy: -1.0499753126606834
Energy: -1.1760110385169513
Energy: -1.0492410855161487
Energy: -1.3527499437600201
Energy: -1.3095108651917091
Energy: -1.3428276263477232
Energy: -1.3095108649641884
Energy: -1.3421844617591459
Energy: -1.3095108646446343
Energy: -1.3059642818248007
Energy: -1.1077307540712125
Energy: -1.3105963603178146
Energy: -1.0573744750448295
Energy: -1.316277694756034
Energy: -1.0509779721920118
Energy: -1.1896452819115215
Energy: -1.0920616380507497
Energy: -1.1959833582052182
Energy: -1.0757670109648496
Energy: -1.190701649196866
Energy: -1.0759626261888875
Energy: -1.1749554666414694
Energy: -3.7641880598986304
Energy: -1.1966992868113726
Energy: -3.3585974827050613
Energy: -1.1700220750749089
Energy: -3.372815679380814
Energy: -1.3014958056982873
Energy: -1.154961615638143
Energy: -1.2838275132244652
Energy: -1.2082609547175103
Energy: -1.28843370393091
Energy: -3.560162277238163
Energy: -0.8307574884181556
Energy: -1.2201815987058429
Energy: -0.8285084545103565
Energy: -1.1952167116434826
Energy: -0.827921215086049
Energy: -1.190761857725134
Energy: -1.0911660760301087
Energy: -3.6110041710339322
Energy: -1.0821974199220599
Energy: -3.8202661949418015
Energy: -1.0846811913988643
Energy: -3.8197452201007827
Energy: -1.3609712909014626
Energy: -0.8848454689330921
Energy: -1.3609713313880156
Energy: -0.8623268594174803
Energy: -1.3609713529046183
Energy: -0.8557389858152761
Energy: -4.6277405139619
Energy: -1.1671568500213176
Energy: -1.0138110098869837
Energy: -1.0678353899124697
Energy: -1.0671400617739555
Energy: -1.0582842783863622
Energy: -3.594625686582719
Energy: -1.1013937026696192
Energy: -3.3560636731741114
Energy: -1.2642259227138768
Energy: -5.050442049466045
Energy: -1.1078823999523533
Energy: -1.1450299743775416
Energy: -0.9517768032305951
Energy: -1.153788791495873
Energy: -0.9292680031423323
Energy: -1.0789927270598865
Energy: -0.9359513147330183
Energy: -1.1150567969789977
Energy: -1.531580753770952
Energy: -1.0975732330864412
Energy: -1.476512332237317
Energy: -1.083317304524021
Energy: -1.4807416166859875
Energy: -3.1666002663101858
Energy: -1.1570174253907968
Energy: -3.3364989836598897
Energy: -1.0883514276153547
Energy: -3.4093308974060443
Energy: -1.0939759005545346
Energy: -1.3543025246193705
Energy: -3.4460976669778307
Energy: -1.354302440382908
Energy: -3.907457213431941
Energy: -1.3543021054387983
Energy: -3.873493392507355
Energy: -1.0719761978504359
Energy: -1.3051270127358257
Energy: -1.0361789763849634
Energy: -1.3543419574149826
Energy: -1.050259608091218
Energy: -1.3308397757177142

minimum gb energy = -5.050442049466045 eV
minimum distance =  2.30723614366013 Angstroms
sigma value = 67


========================================
theta = 121.00758300686714
========================================

Energy: -4.890814923933245
Energy: -1.4330697276502289
Energy: -3.186134077431211
Energy: -1.433069727628853
Energy: -3.3472519096171194
Energy: -1.4330697276509663
Energy: -1.849029594721874
Energy: -3.3740724175974655
Energy: -1.8309609007173873
Energy: -3.3114187387306053
Energy: -1.8446861766830858
Energy: -4.2192473584342345
Energy: -1.494495961246856
Energy: -2.5358950064715358
Energy: -7.14120386501909
Energy: -4.558871846199883
Energy: -1.50970862290636
Energy: -3.2958581642169267
Energy: -4.238790081967718
Energy: -1.8644139656192948
Energy: -6.2095004819726745
Energy: -1.8411914386509456
Energy: -6.468557594775559
Energy: -1.8679862472602642
Energy: -7.301607145131252
Energy: -6.461526915785765
Energy: -6.886907761695029
Energy: -6.456794416743408
Energy: -6.9566884602824395
Energy: -7.343938367086878
Energy: -7.4425333510425835
Energy: -7.353638116014501
Energy: -6.658257738630077
Energy: -5.648084978805033
Energy: -6.908661106568045
Energy: -6.646284999800127
Energy: -1.7173678155638399
Energy: -6.6652115119334265
Energy: -1.7559888388556948
Energy: -6.631223912937852
Energy: -1.7090407376339063
Energy: -6.6529302263821215
Energy: -6.238574819794685
Energy: -5.852128679391954
Energy: -4.219934851305057
Energy: -6.590059715438542
Energy: -4.432299313089718
Energy: -6.96760028866329
Energy: -6.130452892762957
Energy: -6.873456518307029
Energy: -6.6806050567586635
Energy: -6.625479820161046
Energy: -6.543247013988069
Energy: -6.103920623652559
Energy: -7.048077116770574
Energy: -1.7218619295467088
Energy: -6.715687438330805
Energy: -4.00273968224051
Energy: -6.737115657289501
Energy: -4.1242042516057404
Energy: -1.6249270581573618
Energy: -1.358943974709887
Energy: -1.6249270405948104
Energy: -6.589673431433201
Energy: -1.6249271391312103
Energy: -6.540768736981261
Energy: -5.427250291721154
Energy: -7.357089459883537
Energy: -6.939199532777969
Energy: -5.975608494144886
Energy: -6.380230230541808
Energy: -5.096082678249301
Energy: -7.194489955227026
Energy: -1.7793934844774195
Energy: -6.917415115595199
Energy: -1.6945176837180063
Energy: -6.766665534548357
Energy: -1.651326085001454
Energy: -1.4534773232149434
Energy: -7.225769366856474
Energy: -1.5926437497917274
Energy: -2.4346948321927258
Energy: -1.592089411421627
Energy: -7.6147617105393595
Energy: -4.3933844970437335
Energy: -1.2419276525187921
Energy: -7.692279473628685
Energy: -4.612754616768219
Energy: -5.669699921541019
Energy: -5.097992170346089
Energy: -4.526037672981017
Energy: -7.987984230983298
Energy: -3.7712740356466012
Energy: -7.372279238710977
Energy: -3.9909002075547537
Energy: -5.519501187433997
Energy: -1.5229656533748244
Energy: -7.475525044897119
Energy: -1.7024645451839167
Energy: -7.9107323691668885
Energy: -1.6739193228162583
Energy: -7.881861593811712
Energy: -1.515507363695719
Energy: -1.331649022030184
Energy: -1.4331437471246555
Energy: -1.3354299980732451
Energy: -1.4412744321884734
Energy: -1.3512291124230364
Energy: -4.185216448358858
Energy: -1.5286063891141284
Energy: -6.7996687244818155
Energy: -1.4599467715874883
Energy: -6.5805036394493275
Energy: -1.4539957492145985
Energy: -1.6450263015457933
Energy: -7.184861589706833
Energy: -1.6575213162681226
Energy: -7.601270492812129
Energy: -1.6329788401341971
Energy: -7.854003847943284
Energy: -6.1758415324992635
Energy: -2.0128497256223343
Energy: -5.68460526172195
Energy: -2.01284972051354
Energy: -4.559615499362065
Energy: -2.0128497296694317
Energy: -1.6070935026040143
Energy: -7.010474710561589
Energy: -1.5865503548230866
Energy: -7.651635489138188
Energy: -1.608476108672075
Energy: -6.960145485975833
Energy: -1.690340693636497
Energy: -1.293831745069525
Energy: -1.6341184403975633
Energy: -1.2898819743972565
Energy: -1.982380252087697
Energy: -1.2908705442911634

minimum gb energy = -7.987984230983298 eV
minimum distance =  2.28345292639724 Angstroms
sigma value = 33


========================================
theta = 124.1232945407953
========================================

Energy: -3.344995736366953
Energy: -4.426480901939096
Energy: -2.9617957076896375
Energy: -3.9649087485226535
Energy: -4.079143063543601
Energy: -4.315087759892261
Energy: -1.0792836287610552
Energy: -0.8348141199421955
Energy: -1.0777446744681667
Energy: -0.8348141199403251
Energy: -1.0918615881386897
Energy: -0.8348141199529503
Energy: -0.9840770938781656
Energy: -0.9977558883820821
Energy: -0.9840770938557205
Energy: -1.0068238349349397
Energy: -0.9840770938613317
Energy: -0.9966457070663158
Energy: -0.910502712398239
Energy: -1.1394795203709154
Energy: -0.9105027122547694
Energy: -1.1714953353005204
Energy: -0.9105027125034075
Energy: -1.1566445341515117
Energy: -4.53304401815972
Energy: -4.767766034939808
Energy: -4.503928443820051
Energy: -5.223407220264711
Energy: -4.694858846038697
Energy: -4.943956608750789
Energy: -5.010470266387517
Energy: -5.030872362107576
Energy: -4.9687940591425335
Energy: -4.550731624664832
Energy: -5.039057470942335
Energy: -4.65864374782807
Energy: -0.7573982551359751
Energy: -0.8563530219130562
Energy: -0.7574040055728938
Energy: -0.8563334710512489
Energy: -0.7574297479040777
Energy: -0.8563356205377152
Energy: -0.899477578769684
Energy: -1.1331749240145672
Energy: -0.8993878655862466
Energy: -1.1592896229696066
Energy: -0.8990780867174174
Energy: -1.1529154483409012
Energy: -1.2457740818938012
Energy: -4.697830278266702
Energy: -1.343480764312741
Energy: -4.9103175132668415
Energy: -1.3517961005059518
Energy: -4.529974055197162
Energy: -0.5728758876979521
Energy: -1.0300599988968315
Energy: -0.5728758876077471
Energy: -0.9325120451365474
Energy: -0.5728758876862621
Energy: -0.9651040312763881
Energy: -0.8460546752537661
Energy: -4.6568563308177575
Energy: -4.175059758534834
Energy: -5.036645773824403
Energy: -3.9001256978473426
Energy: -4.686080647024636
Energy: -0.7768139286044949
Energy: -1.2348901973321829
Energy: -0.7767978035106523
Energy: -4.734927518424843
Energy: -0.7767568254273955
Energy: -0.9258662998822219
Energy: -5.696185032077775
Energy: -1.4246323432331727
Energy: -4.92791818728093
Energy: -1.4297544124714838
Energy: -5.324391876913745
Energy: -1.4259864530065682
Energy: -2.2330782514710785
Energy: -0.8598832973713793
Energy: -1.156425703749246
Energy: -0.8598832974288522
Energy: -1.2040978282631791
Energy: -0.859883297426514
Energy: -5.547456252177929
Energy: -0.8281593302137965
Energy: -0.9110194564468662
Energy: -0.8492564517509313
Energy: -0.9256355072785416
Energy: -0.8499740302991817
Energy: -5.152649034800687
Energy: -0.9621969911781858
Energy: -4.9191416281184805
Energy: -0.9222019138268298
Energy: -4.644173020101093
Energy: -0.9307436325104109
Energy: -0.8082278121067417
Energy: -0.8221388078938323
Energy: -0.8082278121787527
Energy: -0.8221388078873284
Energy: -0.8082278122586705
Energy: -0.8221388078854579
Energy: -5.327108730432102
Energy: -0.9380846100655849
Energy: -5.274727685186753
Energy: -0.9366460029839497
Energy: -5.4488580012530585
Energy: -0.8781231865264252
Energy: -3.6295359155237352
Energy: -5.129537092243686
Energy: -1.5534663861548583
Energy: -4.780452552824067
Energy: -1.7205147353369366
Energy: -5.07340078344868
Energy: -4.78200260684602
Energy: -0.8868991784155762
Energy: -5.468279487167424
Energy: -0.8868991334534524
Energy: -4.140928804804212
Energy: -0.8868992006243864
Energy: -5.18982445166591
Energy: -4.954427721871229
Energy: -4.821597281019794
Energy: -5.02023171127474
Energy: -4.917700197010887
Energy: -4.7114991562931925
Energy: -1.2264608506882404
Energy: -1.2564890205166037
Energy: -1.2073747767011658
Energy: -1.2564889948144942
Energy: -1.1807798587906662
Energy: -1.2564889717180865
Energy: -4.663923370018022
Energy: -4.307160588204431
Energy: -4.655403192663682
Energy: -4.847900957846253
Energy: -3.816035519448672
Energy: -4.620058662285874
Energy: -0.9034838070408426
Energy: -0.978705684625714
Energy: -0.9034828737497367
Energy: -0.9786940808881759
Energy: -0.9034839661476994
Energy: -0.9786871500234383
Energy: -0.8095215443973273
Energy: -0.9462913627299145
Energy: -0.8095215066625334
Energy: -0.9462913627434753
Energy: -0.8095215570501817
Energy: -0.946291362745813
Energy: -3.2289723676346274
Energy: -4.563057261066824
Energy: -4.614260645676126
Energy: -4.805433644456717
Energy: -5.021739814003443
Energy: -4.999392784420376
Energy: -0.7416076267504049
Energy: -5.008617455646533
Energy: -0.7416076271855316
Energy: -4.413482862044283
Energy: -0.7416076285601599
Energy: -0.6926166466861133
Energy: -1.0617933036549057
Energy: -4.142688553510701
Energy: -1.082652911047622
Energy: -4.325638788602526
Energy: -5.213948877505445
Energy: -3.793439169807444
Energy: -3.5677705814029306
Energy: -5.035242116758448
Energy: -3.010136774335599
Energy: -4.81223568879659
Energy: -4.333111659158759
Energy: -5.313081237319615
Energy: -0.9115324775639453
Energy: -4.416904502628636
Energy: -0.911532478238868
Energy: -4.5028768471363865
Energy: -0.9115324788885826
Energy: -4.611308685649666
Energy: -4.969329634604913
Energy: -4.995595228624428
Energy: -5.285127887380868
Energy: -5.558913929955564
Energy: -4.97266564915933
Energy: -4.996507064484239
Energy: -5.133345259702671
Energy: -0.8685064716258715
Energy: -3.9093682676416894
Energy: -0.8586382385922549
Energy: -4.286361872327492
Energy: -0.8537930961887629
Energy: -1.0107915365569056
Energy: -0.7327946867002098
Energy: -1.0041967289646634
Energy: -0.7327946876228776
Energy: -1.0349495264958022
Energy: -0.7327946884468809
Energy: -5.602306395222264
Energy: -1.0174910296015713
Energy: -0.9289989928685924
Energy: -1.017491703496067
Energy: -0.9148084924536436
Energy: -1.0174932320094618
Energy: -1.1840877091219084
Energy: -0.9773361700880057
Energy: -1.137064052080642
Energy: -0.9773361689779562
Energy: -1.0986903233466565
Energy: -0.9773361675551647
Energy: -0.8628743024369646
Energy: -0.8215043423509494
Energy: -0.8628739951069897
Energy: -0.7917331528173287
Energy: -0.8628789713414647
Energy: -4.875805127590709
Energy: -5.190829289014422
Energy: -0.8790337684399279
Energy: -5.017922033504414
Energy: -0.8790337682879991
Energy: -5.013203946506315
Energy: -0.8790337682837907

minimum gb energy = -5.696185032077775 eV
minimum distance =  2.34771094047988 Angstroms
sigma value = 41


========================================
theta = 129.5211963586422
========================================

Energy: -0.8921962858671638
Energy: -0.5573786199739701
Energy: -0.8916729388936359
Energy: -0.5546319567048741
Energy: -0.8923005192518723
Energy: -0.5541054889696094
Energy: -1.80257350311842
Energy: -1.5240621330491604
Energy: -1.3830260762283977
Energy: -1.524089707857092
Energy: -1.3702703702817918
Energy: -1.5240676239803537
Energy: -1.1962935132757406
Energy: -1.530630378162146
Energy: -1.1862321638099083
Energy: -1.5306302544423265
Energy: -1.272463973573508
Energy: -1.5306302902008908
Energy: -2.942580001013043
Energy: -2.2862645977723868
Energy: -2.526595135597747
Energy: -2.294046781443053
Energy: -1.1489218818924407
Energy: -2.2515109749694187
Energy: -2.0314466104819213
Energy: -0.36899845080625016
Energy: -1.7992791961141503
Energy: -0.3690005424916594
Energy: -2.3128387536184842
Energy: -0.36900372344596494
Energy: -4.243621882991416
Energy: -1.185157981048375
Energy: -3.550739420797482
Energy: -1.1952104309499465
Energy: -3.5204325673016936
Energy: -1.239522376304391
Energy: -1.0630697998274694
Energy: -1.9384269917147519
Energy: -1.1608064669960654
Energy: -1.7836308469793183
Energy: -1.0615608540011108
Energy: -1.9126119820154865
Energy: -0.46501992039299084
Energy: -1.4788780775218595
Energy: -0.4650206891176592
Energy: -1.4788780780897006
Energy: -0.46502035384048884
Energy: -1.4788780785223279
Energy: -1.5301163399194608
Energy: -1.1641204108017125
Energy: -1.578163965504218
Energy: -1.0747240489079941
Energy: -1.5986093315490026
Energy: -1.0983118607462223
Energy: -1.4007661167364243
Energy: -0.42072992334090076
Energy: -2.9344046001568262
Energy: -0.42072992540311926
Energy: -2.9248454907289694
Energy: -0.42072991636559304
Energy: -2.502517123097123
Energy: -1.50702864133877
Energy: -3.533763709614044
Energy: -1.5070286418543244
Energy: -3.5721133474924
Energy: -1.507028641657771
Energy: -0.8550958350247929
Energy: -1.4932950184581737
Energy: -0.8803372500181861
Energy: -1.4932950126530773
Energy: -0.8735590494474449
Energy: -1.4932950028191807
Energy: -1.7265679008250645
Energy: -2.3441439191860916
Energy: -1.726567901625149
Energy: -2.230957449882873
Energy: -1.7265679036797652
Energy: -2.285383926285816
Energy: -1.706903372602231
Energy: -1.4989291692899085
Energy: -1.5607537986603297
Energy: -1.4989291693319817
Energy: -1.7499080047554514
Energy: -1.4989291693345352

minimum gb energy = -4.243621882991416 eV
minimum distance =  2.39409292443379 Angstroms
sigma value = 11


========================================
theta = 135.99657265110037
========================================

Energy: -0.21033431847924586
Energy: -0.5618008520695346
Energy: -0.21033431801282151
Energy: -0.5592562217220562
Energy: -0.21033431629962474
Energy: -0.5489830619924597
Energy: -2.4829061394024783
Energy: -2.0920777900070986
Energy: -1.7217289503118927
Energy: -2.5766461464964885
Energy: -1.3783092745224839
Energy: -2.4942025966424857
Energy: -1.8040863845208417
Energy: -0.47763277176010366
Energy: -2.277153382180743
Energy: -0.5308603557096582
Energy: -2.418332609306443
Energy: -0.4583896942863918
Energy: -1.2390784672056567
Energy: -1.8785280705667278
Energy: -2.1110157572324693
Energy: -1.9400165391167086
Energy: -1.8489460763548398
Energy: -1.8924425555261877
Energy: -1.9696596069132386
Energy: -1.8277603055030134
Energy: -2.1011955233191926
Energy: -1.8109285599096279
Energy: -2.241718121813821
Energy: -1.8488206453910132
Energy: -2.436804560245458
Energy: -1.0580934677845564
Energy: -3.4218412694439952
Energy: -0.9438963718461686
Energy: -3.058217517146079
Energy: -1.152870564750059
Energy: -2.1653163147916454
Energy: -3.5348306206092968
Energy: -2.1134190951320724
Energy: -2.48469745796725
Energy: -2.294980172529924
Energy: -3.1146170145048693
Energy: -1.4627307059995442
Energy: -1.8600269354957981
Energy: -1.3064093771524865
Energy: -2.662051286407474
Energy: -1.474831744742776
Energy: -1.7795724277424552
Energy: -0.4716005814354201
Energy: -0.4611174806463345
Energy: -2.027589494840006
Energy: -0.45874139084365173
Energy: -3.662604945592505
Energy: -0.4614099335434565
Energy: -2.7918515566502253
Energy: -1.3007169670050587
Energy: -1.6300458924161891
Energy: -1.7143595624898103
Energy: -0.9686488301728213
Energy: -1.7380509639415587
Energy: -2.2422285998053404
Energy: -1.6590320444631812
Energy: -1.9201622668875489
Energy: -1.9892101875630284
Energy: -2.0039609483365535
Energy: -1.9002018761472481
Energy: -2.820878787893728
Energy: -2.454097648004688
Energy: -2.5814538457256178
Energy: -2.3368326268639072
Energy: -1.3079676733081267
Energy: -1.262211169440561
Energy: -2.455406699833589
Energy: -1.7252902317595995
Energy: -2.414673177729179
Energy: -1.8840199235103068
Energy: -2.4641523617225185
Energy: -1.8954870977279488
Energy: -2.091334638148736
Energy: -2.30990667334043
Energy: -1.5470222637011846
Energy: -1.7505100113505203
Energy: -2.3722992741201328
Energy: -1.8891070550522397
Energy: -1.2854503506646255
Energy: -2.039433370196738
Energy: -1.6019785675991005
Energy: -1.9399620752326454
Energy: -1.106348216376099
Energy: -1.9313004906862115
Energy: -2.7265485696037186
Energy: -1.914071185328885
Energy: -2.8011245358060117
Energy: -2.986567559477489
Energy: -3.097602095615774
Energy: -2.396132921586118
Energy: -1.9726356262744937
Energy: -1.386213781548147
Energy: -1.9747151003515218
Energy: -1.511231820056519
Energy: -1.63610250102599
Energy: -1.668038146949422
Energy: -1.5505479390290953
Energy: -1.8317272541449967
Energy: -2.181094899546125
Energy: -1.5602761759491826
Energy: -1.7897825489200847
Energy: -2.63823933190423
Energy: -2.7487094408489514
Energy: -1.6924376538427173
Energy: -2.399934481143301
Energy: -2.1093056201262583
Energy: -2.0572793343551186
Energy: -2.031039902793311
Energy: -3.2385024607671506
Energy: -2.677538434004975
Energy: -3.95828422139201
Energy: -2.2934745645525867
Energy: -3.842479454697796
Energy: -2.425869578874422
Energy: -2.8241791760546815
Energy: -1.2093016419023448
Energy: -1.8700318817584465
Energy: -1.4477612321931794
Energy: -2.3096388935710968
Energy: -1.6852167216371616
Energy: -2.0954161075261153
Energy: -1.4235728530906107
Energy: -2.121767134693844
Energy: -1.5688437337271035
Energy: -1.615050921611467
Energy: -1.4914056739703556
Energy: -1.8996835460301553
Energy: -0.4577419082640666
Energy: -2.132224448267072
Energy: -0.5016128085216857
Energy: -1.9933868588335952
Energy: -0.48245038219894437
Energy: -2.550044301818337
Energy: -0.5443107948054876
Energy: -2.05905022020118
Energy: -0.45266853042600425
Energy: -2.0655223672850846
Energy: -1.3784800232557741
Energy: -1.8910420842765396
Energy: -2.3090533807495723
Energy: -3.1832967742534923
Energy: -2.4248727064731166
Energy: -3.259412989514013
Energy: -2.470961417098315
Energy: -1.600476048104405
Energy: -3.0485659770851785
Energy: -1.2828333062189348
Energy: -2.2401952353071275
Energy: -1.7370934262043418
Energy: -2.344700989777298
Energy: -2.712878414985605
Energy: -1.99090436460966
Energy: -2.3457374837450007
Energy: -2.5147533697593456
Energy: -2.8898592755728516
Energy: -2.671475236057347
Energy: -2.4861241391504323
Energy: -2.3322568622262936
Energy: -2.6440142072572588
Energy: -2.712558020637413
Energy: -2.894096467220733
Energy: -2.6632439062567577
Energy: -2.3009806269239093
Energy: -2.6057651963349477
Energy: -2.8763569707272882
Energy: -1.2677341371180315
Energy: -3.3933215682299496
Energy: -2.387638165651845
Energy: -1.647515764919111
Energy: -1.8561428573586056
Energy: -1.4181777895298924
Energy: -1.3072817232267926
Energy: -1.1628241580842653
Energy: -1.2570698312707835
Energy: -1.9214868816480593
Energy: -1.441033186944158
Energy: -2.938283540168559
Energy: -2.224100290443145
Energy: -2.268273228632926
Energy: -1.548430089785979

minimum gb energy = -3.95828422139201 eV
minimum distance =  2.31307379860584 Angstroms
sigma value = 57


========================================
theta = 141.05755873101862
========================================

Energy: -0.6608206092985135
Energy: -1.8622420311861672
Energy: -0.684074191126529
Energy: -1.499356867270312
Energy: -0.6762440580485409
Energy: -1.3202888651727538
Energy: -0.9427965876407403
Energy: -1.3406101886628587
Energy: -0.9428007106888391
Energy: -1.4229193653846657
Energy: -0.942810535085612
Energy: -1.3522242876089479
Energy: -0.8184841254791828
Energy: -1.380918438482308
Energy: -0.8212333527759329
Energy: -1.6526199505854458
Energy: -0.8242187729226964
Energy: -1.6942316199709513
Energy: -0.4562261257123198
Energy: -0.5652835597538689
Energy: -0.38642394523233253
Energy: -0.5264129144935766
Energy: -0.4439175649416303
Energy: -0.569480826421814
Energy: -0.8115509288949171
Energy: -1.667816252468611
Energy: -0.8659744378461569
Energy: -1.64497186974196
Energy: -0.8548007613277001
Energy: -1.6445139680694032
Energy: -0.9432171325612544
Energy: -1.1353708173737227
Energy: -0.943217140165973
Energy: -1.1038493734150565
Energy: -0.9432171666701631
Energy: -1.1285910068314182
Energy: -0.6815730545344092
Energy: -3.773247646558014
Energy: -0.6820845816144947
Energy: -1.5476789207298078
Energy: -0.6677094819755318
Energy: -1.315975131843493
Energy: -0.9427966016510299
Energy: -1.4814700320740546
Energy: -0.942800759910375
Energy: -1.5095150353451448
Energy: -0.9428103931132926
Energy: -1.4960822536818863
Energy: -0.8365266206514376
Energy: -1.432595590819
Energy: -0.9219649927811131
Energy: -1.6707225631968659
Energy: -0.8522069095818424
Energy: -1.6454120228577043
Energy: -0.4640342048771112
Energy: -0.5346028688398144
Energy: -0.481505456890154
Energy: -0.535370124340879
Energy: -0.478039477350863
Energy: -0.5336843561632137
Energy: -3.722464747223323
Energy: -1.6467689953542812
Energy: -0.8505351509994499
Energy: -1.638662342066553
Energy: -0.8269517768888672
Energy: -1.6526960048756605
Energy: -0.9432171332685486
Energy: -1.1384270111186676
Energy: -0.9432171421411892
Energy: -0.989890806229572
Energy: -0.9432171713389137
Energy: -1.1360984961305758
Energy: -0.3012027354481268
Energy: -2.1391642278040433
Energy: -0.6627441654163319
Energy: -1.2198991429688895
Energy: -0.658920100981875
Energy: -1.3529191887336618
Energy: -0.9427965889336132
Energy: -1.4255638524292589
Energy: -0.9428008078599968
Energy: -1.402748282787589
Energy: -0.942810560297927
Energy: -1.449856861713981
Energy: -0.838139101500689
Energy: -1.3808481447821477
Energy: -0.8204995242565792
Energy: -1.6428454571838271
Energy: -0.8228414654150966
Energy: -1.6932662528961584
Energy: -0.4006887045776904
Energy: -2.135675932037803
Energy: -0.4457199466861173
Energy: -2.0240593128840803
Energy: -0.4850888246049887
Energy: -0.5315527016638047
Energy: -0.8033066762985274
Energy: -1.6425146978596137
Energy: -0.8174557578030947
Energy: -1.6464373371313856
Energy: -0.8305102351539109
Energy: -1.6544015748975043

minimum gb energy = -3.773247646558014 eV
minimum distance =  2.37957079497536 Angstroms
sigma value = 9


========================================
theta = 148.41366190347208
========================================

Energy: -1.4257973413078966
Energy: -2.2804681480443336
Energy: -1.5988060438304588
Energy: -1.741729759224207
Energy: -1.5495903705701393
Energy: -1.8459657276709256
Energy: -1.220522278100049
Energy: -2.2591548173149123
Energy: -1.5514949782233782
Energy: -2.645938088841592
Energy: -1.7702443762317275
Energy: -2.574166374083214
Energy: -2.216297848119309
Energy: -1.8703864968649673
Energy: -2.202375612406968
Energy: -2.013963094906969
Energy: -2.3245513846305434
Energy: -1.9090687791138747
Energy: -2.432326263599951
Energy: -2.324170763840403
Energy: -2.6665399556528286
Energy: -2.2338919329392244
Energy: -2.5687912361905325
Energy: -2.306612146507236
Energy: -2.0791726310424443
Energy: -2.2823549297483376
Energy: -2.7258165465478186
Energy: -2.3365079963627564
Energy: -4.815436338097787
Energy: -2.4394240446451128
Energy: -3.9381863368063934
Energy: -1.9020465889257991
Energy: -3.444680616672416
Energy: -1.9935039736520785
Energy: -2.773487238262024
Energy: -2.1295198063321306
Energy: -2.746580147775297
Energy: -2.326492738196062
Energy: -4.708527387080857
Energy: -2.4156762752353425
Energy: -4.728005118174066
Energy: -2.3242397371153247
Energy: -1.9369862714129793
Energy: -1.9445086091122208
Energy: -2.1919125789416714
Energy: -1.799700476811695
Energy: -2.190154063561476
Energy: -1.7651743936437927
Energy: -2.8143308973626495
Energy: -2.3697030414270928
Energy: -2.514978406530276
Energy: -2.2977374689835366
Energy: -2.612450912292107
Energy: -2.289631191672393
Energy: -2.2526011930830965
Energy: -2.137344538613716
Energy: -2.590567181804603
Energy: -2.250529540759045
Energy: -2.808965837780697
Energy: -2.314001550169427
Energy: -2.340146294196364
Energy: -1.39202056946892
Energy: -2.374607375613856
Energy: -1.5295727500575342
Energy: -2.414651298721972
Energy: -2.1636128815632123
Energy: -2.472467729373774
Energy: -3.411504623190122
Energy: -2.1780539875395473
Energy: -2.954466140315898
Energy: -2.3848069250277226
Energy: -2.3163586966985616
Energy: -2.3481096669499593
Energy: -2.4373114626454098
Energy: -4.024770179931642
Energy: -2.44001279030435
Energy: -3.7889093715466817
Energy: -2.3990931486201115
Energy: -2.5647190387641103
Energy: -2.156651518177521
Energy: -2.4787044322098475
Energy: -2.2367622243649414
Energy: -2.4048001363629536
Energy: -1.9572246862775338
Energy: -2.513813046760123
Energy: -2.3340740679780443
Energy: -2.591975896106126
Energy: -2.2219516245945963
Energy: -2.507938387505818
Energy: -2.2051726662615008
Energy: -1.8648523106397503
Energy: -1.6576584857600807
Energy: -2.051166741409371
Energy: -1.5970375857299381
Energy: -2.0417172746574312
Energy: -1.6264809215282456
Energy: -2.960792615437552
Energy: -1.306843339901936
Energy: -1.3148492613775762
Energy: -1.2164605855089918
Energy: -1.4190018913886706
Energy: -1.8083270814102352
Energy: -2.2950185175643076
Energy: -2.3486847129534247
Energy: -2.1127595069500145
Energy: -2.6794990642969996
Energy: -2.1559673249391103
Energy: -2.6944699038984217
Energy: -1.831596778426312
Energy: -1.923301944373588
Energy: -1.8178339373509498
Energy: -1.9302941252823376
Energy: -1.8608368056121964
Energy: -2.124096868835749
Energy: -1.9123321045150745
Energy: -2.4054692617336326
Energy: -1.9741613753363352
Energy: -2.1628867894970947
Energy: -2.071258563950959
Energy: -3.6995456259164965
Energy: -1.8883029823571242
Energy: -3.2718057689599087
Energy: -1.9538966184317024
Energy: -3.2972734417971594
Energy: -1.9054165960013898
Energy: -3.2177464276601726

minimum gb energy = -4.815436338097787 eV
minimum distance =  2.29213035251451 Angstroms
sigma value = 27


========================================
theta = 153.4746479833903
========================================

Energy: -1.3111635298508344
Energy: -2.073829966936888
Energy: -1.5973176006470353
Energy: -2.414141380679103
Energy: -1.5905538756374475
Energy: -2.1649686038000606
Energy: -1.6521836276717572
Energy: -2.0114766122345715
Energy: -1.5054290637617185
Energy: -1.7974247492308955
Energy: -1.3873106004362492
Energy: -1.4272709630265044
Energy: -2.203809128506667
Energy: -2.2746123773334825
Energy: -2.539673351112354
Energy: -2.1437799612501176
Energy: -1.5495387707433486
Energy: -2.2784945216789603
Energy: -0.8153488623426715
Energy: -1.8636947963565218
Energy: -2.077428928112636
Energy: -2.722771491064393
Energy: -1.918965811897217
Energy: -1.5585486522923289
Energy: 0.728570306989973
Energy: -1.7738510296943224
Energy: 0.728570306989973
Energy: -1.446852520449545
Energy: 0.728570306991347
Energy: -1.9775103240732423
Energy: -1.7652803408327666
Energy: -1.8088012739611168
Energy: -1.6918946410639852
Energy: -1.9633794727585063
Energy: -1.8772947887419411
Energy: -2.2548586901478016
Energy: -1.9879945422341454
Energy: -2.3396318702134877
Energy: -2.0977445360823235
Energy: -1.8434625332361594
Energy: -1.913216006229223
Energy: -1.815874823525157
Energy: -1.7468304283053626
Energy: 0.7250112696064995
Energy: -1.881725207981317
Energy: 0.7250112687366035
Energy: -2.183806041344425
Energy: 0.7250112665058653
Energy: -2.2177568463621378
Energy: -0.9935877873140904
Energy: -2.117406135996531
Energy: -2.0318818666722644
Energy: -2.1775673816060594
Energy: -1.758880795479672
Energy: -2.1232424515795754
Energy: -1.8100422631112052
Energy: -1.7231562560520262
Energy: -1.8123071175442105
Energy: -1.8064563298918612
Energy: -1.9473531245205697
Energy: -2.101221268327354
Energy: -1.7925204769328273
Energy: -1.850676243181758
Energy: -1.7819178299957692
Energy: -2.161507588754773
Energy: -1.7396756138114826
Energy: -2.1636219400742895
Energy: -1.587840807952113
Energy: -2.079814713355883
Energy: -1.5737930594083058
Energy: -2.177419412730579
Energy: -2.028599660251922
Energy: -1.7899887233619123
Energy: -1.5162709743738607
Energy: -1.6768285317307303
Energy: -1.8628142532031633
Energy: -1.743363009735758
Energy: -1.7310390925175858
Energy: -2.0089465239715767
Energy: -2.064457221040776
Energy: -2.0022881688796494
Energy: -2.4507802960644227
Energy: -1.9846310577202786
Energy: -2.300208656375942
Energy: -1.9179551745336534
Energy: -1.7928791591362923
Energy: -1.9145272497549253
Energy: -1.5590207145904467
Energy: -1.9348662417216929
Energy: -1.481769858781107
Energy: -1.8209722590058501
Energy: -2.479582743923184
Energy: -1.8050341604370481
Energy: -2.7630824028315666
Energy: -1.5054156265514111
Energy: -2.194704238960345
Energy: -1.9996762490178446
Energy: -1.119891261041752
Energy: -1.8614497321709154
Energy: -1.0806143376526998
Energy: -1.9011500816211535
Energy: -1.3340950826503113
Energy: -2.427611320214831
Energy: -2.4304156145402054
Energy: -2.2857660152560335
Energy: -2.246886227606136
Energy: -1.8585113338165196
Energy: -2.3525723378074366
Energy: -2.8229878846434295
Energy: 0.7211244239618655
Energy: -2.569066238280123
Energy: 0.7211244222982567
Energy: -1.874929182583025
Energy: 0.7211244198423091
Energy: -1.658107531908068
Energy: -2.2098003376370707
Energy: -1.433301847586216
Energy: -2.4125870849894033
Energy: -1.1217345317055827
Energy: -2.3159891590322954
Energy: -1.6785155199371569
Energy: -1.7555971917290796
Energy: -1.2445502556586145
Energy: -1.8169944082731657
Energy: -1.3728754289632716
Energy: -1.4545321749179927
Energy: -1.6525584982293688
Energy: -2.2361846791340887
Energy: -2.4589380936528
Energy: -2.1650385017972535
Energy: -1.4395756560095407
Energy: -2.2389512982694884
Energy: -1.7735548072600704
Energy: -1.8436700679484774
Energy: -1.9196703513100388
Energy: -1.6741733045253184
Energy: -2.1303290410932583
Energy: -1.8753107412153913
Energy: 0.728570306989973
Energy: -1.62813150133817
Energy: 0.728570306991347
Energy: -2.010275754873749
Energy: 0.72857030699066
Energy: -2.158962287236318
Energy: -1.8848193787364258
Energy: -2.4233365389014607
Energy: -1.7066062392804786
Energy: -2.2369054221665925
Energy: -1.7382197010226388
Energy: -1.654814838200272

minimum gb energy = -2.8229878846434295 eV
minimum distance =  2.33564465000658 Angstroms
sigma value = 19


========================================
theta = 157.15649268207542
========================================

Energy: -1.0080122276778642
Energy: -0.8010674368149072
Energy: -1.0459095376077698
Energy: -1.0012845464094795
Energy: -1.059629882865784
Energy: -0.8056244321061052
Energy: -1.3383300915707281
Energy: -1.165707508848216
Energy: -1.371897034716602
Energy: -1.0440776864439831
Energy: -1.4265951781336796
Energy: -1.0449250277258704
Energy: -1.5587670144489976
Energy: -1.2379211040532925
Energy: -1.6454710412247406
Energy: -0.9576085266109394
Energy: -1.4432115471830822
Energy: -1.1320957814646915
Energy: -0.777667188455251
Energy: -1.4572086779790774
Energy: -0.7415667897022347
Energy: -1.5171866399629361
Energy: -0.703359486800991
Energy: -1.7140848856855344
Energy: -1.0342030525888068
Energy: -1.2960805329258027
Energy: -1.1376238597710309
Energy: -1.4984990775163571
Energy: -1.4298343723796183
Energy: -1.3754690234615197
Energy: 0.009350574581990694
Energy: -0.9300158533716169
Energy: 0.019953886270752418
Energy: -0.9211369324829827
Energy: -1.4898020833086965
Energy: -0.981602110024581
Energy: -1.190127776116653
Energy: -1.0232285528490004
Energy: -1.3851250370302342
Energy: -1.0925540424840787
Energy: -1.348114781313781
Energy: -1.206930489117758
Energy: -1.0414860692937467
Energy: -0.9622668751709946
Energy: -1.413489995240269
Energy: -1.1457628683816123
Energy: -1.4181189123176778
Energy: -1.0342074847642786
Energy: -1.120658631045601
Energy: -1.3840442442382568
Energy: -1.1491880311357519
Energy: -1.4082585966217283
Energy: -1.0235508459960407
Energy: -1.2942652412558915
Energy: -1.2580318222004139
Energy: -1.1661597897606695
Energy: -1.4980520126211458
Energy: -1.0220947142654886
Energy: -1.474610553915027
Energy: -0.9265799763431909
Energy: -1.0305801848241523
Energy: -1.3818854006225896
Energy: -1.0180728203223588
Energy: -1.3312244868104686
Energy: -1.1253891475684097
Energy: -1.2308150273138887
Energy: -0.540347752483368
Energy: -1.8816428706938744
Energy: -1.0636109887634193
Energy: -1.8230453653859273
Energy: -0.858230457072342
Energy: -1.2126841412587346
Energy: -1.002444213021296
Energy: -1.2592441513731587
Energy: -1.1344813820477004
Energy: -1.3285221317960532
Energy: -0.9168342205615433
Energy: -1.2518675921257185
Energy: -0.9112871808162287
Energy: -1.6529011907078315
Energy: -0.9504146925849181
Energy: -1.6000201936409943
Energy: -0.8841722424574852
Energy: -1.6685270482272783
Energy: -1.1025126788647532
Energy: -0.9730867883959603
Energy: -1.075387692609874
Energy: -0.9931800349975025
Energy: -1.0606413493703346
Energy: -0.844804204218432
Energy: -0.9346517611424694
Energy: -0.9304400522352081
Energy: -0.8307474489223066
Energy: -1.2334385743627776
Energy: -0.8308095181081883
Energy: -1.3006733685395848
Energy: -1.0667148051370625
Energy: -0.7739020866878258
Energy: -1.124951230246126
Energy: -1.17852578631518
Energy: -1.1266673795370221
Energy: -1.5165962195299239
Energy: -1.2132287940023672
Energy: -1.740943858955305
Energy: -1.18997451077917
Energy: -1.2721792914380148
Energy: -1.1844333607224464
Energy: -1.7137459979946412
Energy: -0.914253267375171
Energy: -0.9781778211576924
Energy: -0.7909412201951358
Energy: -1.11460411864629
Energy: -1.2822267770766447
Energy: -0.9462302740636583
Energy: -0.7170971476374131
Energy: -1.2477546800856283
Energy: -1.583526294458158
Energy: -0.944756941945823
Energy: -1.023275120232685
Energy: -0.9314221404634362
Energy: -1.316339715327979
Energy: -0.8970105732543935
Energy: -1.4047994834485804
Energy: -0.8843110708855819
Energy: -1.2162658775657615
Energy: -1.1214209860731763
Energy: -1.837198211252003
Energy: -1.1879754363901294
Energy: -1.9299462578131408
Energy: -1.2938567892268829
Energy: -1.898925873552633
Energy: -1.0300632980989215
Energy: -1.0712969495310616
Energy: -1.0335415887083572
Energy: -1.0574066224923366
Energy: -1.0197844088425279
Energy: -1.1530861988762304
Energy: -0.9851622095493796
Energy: -1.0940053060362769
Energy: -1.1963469311544277
Energy: -1.3315340018675874
Energy: -1.0725660049717993
Energy: -1.2868692772326997
Energy: -1.3619176637668842
Energy: -1.812880027405713
Energy: -1.1144332891705389
Energy: -1.3353524200886724
Energy: -1.2198558887559046
Energy: -1.3421048857852302
Energy: -1.2538749868845807
Energy: -0.8720870046548265
Energy: -1.3391579863658272
Energy: -0.9390876041187738
Energy: -1.195523643691545
Energy: -1.6651284076245956
Energy: -1.2229323510101815
Energy: -1.5811796811382857
Energy: -1.4551374289990506
Energy: -1.4078027530875508
Energy: -1.5706702132196169
Energy: -1.5690755888360062
Energy: -1.3864869631123558
Energy: -1.401472733617339
Energy: -0.8598149596902843
Energy: -1.3962144897595319
Energy: -1.0551236158933532
Energy: -1.2973161050871111
Energy: -0.9477610045709286
Energy: -1.1833192892256708
Energy: -1.3180646902913804
Energy: -1.0899303109738014
Energy: -1.3191808116118022
Energy: -1.2750391973033157
Energy: -0.8031664201590685

minimum gb energy = -1.9299462578131408 eV
minimum distance =  2.31098096292406 Angstroms
sigma value = 101


========================================
theta = 159.95002427584853
========================================

Energy: -1.1348477336043774
Energy: -0.6729588110142726
Energy: -1.313710168981744
Energy: -0.9631164639805977
Energy: -1.0418644438126758
Energy: -1.094499826940542
Energy: -1.0393827115750283
Energy: -1.34136173016024
Energy: -1.1072334657620675
Energy: -1.3609666423861526
Energy: -1.1280720848552628
Energy: -1.340105692671626
Energy: -3.1184265878783437
Energy: -1.3800971140210267
Energy: -3.201305193375352
Energy: -1.4192842187176269
Energy: -3.2259306324106003
Energy: -1.4488033514453238
Energy: -3.7196835475384797
Energy: -1.1721375929331384
Energy: -3.892387629006021
Energy: -1.2000573309483125
Energy: -3.572340525814335
Energy: -1.2928169531489708
Energy: -1.4364074598399552
Energy: -1.221014250857813
Energy: -1.8039985178393454
Energy: -3.728900424037411
Energy: -1.433727343405346
Energy: -1.8743246843512273
Energy: -3.2749708837777454
Energy: -3.0535140589498875
Energy: -1.4983646737839942
Energy: -1.0474199775363282
Energy: -3.261256765312951
Energy: -1.0466709055569372
Energy: -1.8054426871291565
Energy: -2.024290711934399
Energy: -1.4480420675350796
Energy: -1.6706504291588153
Energy: -1.3993982447860818
Energy: -3.2416828326189595
Energy: -1.6040441180656597
Energy: -1.5635562662796312
Energy: -3.58058381078322
Energy: -1.481224871573242
Energy: -3.6866320772721526
Energy: -1.7999778013164858
Energy: -2.8026025352587802
Energy: -1.3925560918857363
Energy: -0.8135490221142365
Energy: -1.3359434934926304
Energy: -2.0362799335776502
Energy: -1.0572013132541147
Energy: -1.518117067008718
Energy: -1.129072572844984
Energy: -1.601221480046658
Energy: -1.0700292127481867
Energy: -1.5152206215951887
Energy: -1.1267754282749967
Energy: -1.3546172123186049
Energy: -3.6441816091439176
Energy: -1.4813525753445211
Energy: -3.645112321030559
Energy: -1.6634219686543579
Energy: -2.4428946860103298
Energy: -1.448004574382551
Energy: -1.272129936926599
Energy: -2.859620215611434
Energy: -1.3696231388012512
Energy: -2.8640937055481577
Energy: -1.4511194577384017
Energy: -2.083233159146691
Energy: -1.2250150512579714
Energy: -1.7877210317883265
Energy: -1.1513038953184798
Energy: -1.735442158427203
Energy: -1.2384044945949577
Energy: -1.1751402552347476
Energy: -4.568314972695878
Energy: -1.1750657222555891
Energy: -4.5858810545140125
Energy: -1.2111514472173999
Energy: -1.3130497146928581
Energy: -1.0350408399736102
Energy: -1.3830887483788556
Energy: -1.2064014496919309
Energy: -1.2262052470248097
Energy: -1.2007719857526666
Energy: -1.3534644249723773
Energy: -3.6504068692500575
Energy: -1.4011757954122919
Energy: -2.9647142110945097
Energy: -1.1886638983867903
Energy: -2.6232894766697923
Energy: -0.7039124101548724
Energy: -3.725485074928888
Energy: -1.642475636207072
Energy: -4.576191400099309
Energy: -2.484971055674413
Energy: -3.9514400199781448
Energy: -3.2804554803723227
Energy: -2.8921618151341693
Energy: -2.2511763024130165
Energy: -3.9553642013913723
Energy: -1.4189800811510405
Energy: -3.3077714601194406
Energy: -1.6306837289019023
Energy: -1.4419211374500054
Energy: -3.51007163977082
Energy: -2.4329044779233113
Energy: -1.0569085038099146
Energy: -2.156404635817184
Energy: -1.0540430603184214
Energy: -1.3788852930014364
Energy: -3.3219972630485324
Energy: -1.6210688840384844
Energy: -3.379688571574725
Energy: -1.393461657809244
Energy: -1.928622744786371
Energy: -2.0601119008219007
Energy: -3.7744600539143245
Energy: -3.2005078639708238
Energy: -2.119492354097317
Energy: -1.9590682659141794
Energy: -2.095399333882235
Energy: -1.2235210895623971
Energy: -0.9342956424085811
Energy: -1.2173598503585819
Energy: -1.885113665247751
Energy: -1.3068403784814222
Energy: -0.9331183153932094
Energy: -1.203936908374707
Energy: -3.2592167831905567
Energy: -1.4675108094077143
Energy: -3.1073114237751454
Energy: -1.0604182092516927
Energy: -3.0930769219469667
Energy: -1.603748518585898
Energy: 0.6639217132512572
Energy: -3.673783921962428
Energy: 0.6639227411795551
Energy: -1.532992261087937
Energy: 0.663903353849632
Energy: -1.064341052064816
Energy: -2.0388042022127064
Energy: -1.1406571390219096
Energy: -2.8630105968429507
Energy: -1.015246136023132
Energy: -1.7129562310167186
Energy: -1.4417219210943144
Energy: -1.0355723770266554
Energy: -1.3986005276923141
Energy: -1.1204317320628319
Energy: -1.4239437882257713
Energy: -0.672183073026314
Energy: -1.0645209384579057
Energy: -3.3314217748559867
Energy: -1.1089988661569539
Energy: -3.288584318542269
Energy: -1.0946515628324918
Energy: -2.963315024747273
Energy: -1.1266738892384276
Energy: -2.0958045901254425
Energy: -1.2626350673534907
Energy: -2.1544806738679085
Energy: -1.2507904382666173
Energy: -2.0581649224577707
Energy: 0.7072587331725686
Energy: -1.0848094371603125
Energy: 0.7072587331720473
Energy: -0.8632648317850151
Energy: 0.707258733173611
Energy: -0.8611795103552772
Energy: -1.534262826152201
Energy: -1.59215721871617
Energy: -1.6592913620151288
Energy: -1.6203096649456776
Energy: -1.5386561673876524
Energy: -1.9492713106547652
Energy: -4.178021485548438
Energy: -2.254800404306406
Energy: -1.6522647382759914
Energy: -3.811704200320891
Energy: -4.308925493740871
Energy: -3.4190587173670632
Energy: -1.0839091326933952
Energy: -1.2856290047574648
Energy: -1.3329121867430125
Energy: -1.4543879485187756
Energy: -1.240756990683814
Energy: -1.501062499360045
Energy: -0.98481639289429
Energy: -1.4209315399970435
Energy: -0.9556042572860974
Energy: -1.3706548736531534
Energy: -1.1491823213348054
Energy: -4.148737620329925

minimum gb energy = -4.5858810545140125 eV
minimum distance =  2.24565205802254 Angstroms
sigma value = 33


========================================
theta = 180.0
========================================

Energy: 0.017065261596748694
Energy: 0.4535345104344571
Energy: 0.017065261596748694
Energy: 0.4535345104344571
Energy: 0.017065261596748694
Energy: 0.45353451043359094
Energy: 0.017757854737620694
Energy: 0.08238429057293863
Energy: 0.017757854737187637
Energy: 0.08238429057337168
Energy: 0.017757854737187637
Energy: 0.08238429057293863
Energy: 0.4547253839533914
Energy: -5.340112082684546
Energy: -1.3524086078744015
Energy: -5.340112082684546
Energy: -1.5066055539119105
Energy: -5.340112082684136
Energy: 0.017757854737620694
Energy: 0.08238429057293863
Energy: 0.017757854737620694
Energy: 0.08238429057293863
Energy: 0.017757854737620694
Energy: 0.08238429057293863

minimum gb energy = -5.340112082684546 eV
minimum distance =  2.55705200073874 Angstroms
sigma value = 1