Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.836713165044785
cohesive_energy=4.485771163676649
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.9423747454048863
Energy: 0.9665085579096858
Energy: 4.454109119182149
Energy: 0.9665085575891385
Energy: 0.9665085574208998
Energy: 0.9791902103509191
Energy: 1.9334246959999235
Energy: 0.9791902110199123
Energy: 4.45410679412274
Energy: 1.933437135816354
Energy: 1.80061953026687
Energy: 1.9334048235723251
Energy: 0.9665085575930997
Energy: 0.9791902101547824
Energy: 1.9334200372937518
Energy: 0.9791902094081494

minimum gb energy = 0.9423747454048863 eV
minimum distance =  2.42101183123203 Angstroms
sigma value = 1


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

Energy: 3.4674883114318775
Energy: 3.5996328821493098
Energy: 3.126089011347013
Energy: 3.5996328821493098
Energy: 3.4670930049895734
Energy: 2.797654064112233
Energy: 2.6961960534771903
Energy: 2.797606100591551
Energy: 3.6429903373887322
Energy: 2.6881693514446696
Energy: 2.6855466194751267
Energy: 2.6881693514434906
Energy: 3.166390938997796
Energy: 2.8719682428695945
Energy: 2.787505427612583
Energy: 2.8719682651847274
Energy: 3.178549142561401
Energy: 2.8496007862232937
Energy: 3.1538088343022004
Energy: 2.6669087015086523
Energy: 3.458673501342478
Energy: 2.6541041904899916
Energy: 2.6764057798191465
Energy: 2.6541041904899916
Energy: 2.8894734011549317
Energy: 2.8548184055731225
Energy: 2.6525205984960483
Energy: 2.8548374312978146
Energy: 2.6271089838132817
Energy: 2.6459620672915536
Energy: 3.1755223930109953
Energy: 2.645962067292789
Energy: 2.9382648222204515
Energy: 2.839819694486618
Energy: 3.1884491784274385
Energy: 2.839825223984936
Energy: 3.5211924292813395
Energy: 2.771630240120598
Energy: 2.9220455322095877
Energy: 2.7716302401181276
Energy: 2.7044205332865845
Energy: 2.8558513169338777
Energy: 3.0589370864583154
Energy: 2.855851139988212
Energy: 2.663654962621316
Energy: 2.6478948691886233
Energy: 4.117462085115654
Energy: 2.6478948691886233
Energy: 2.9230074323722213
Energy: 2.8365181575777707
Energy: 3.1847568305417457
Energy: 2.8365181575765352
Energy: 2.6907376965895455
Energy: 2.6577601947472216
Energy: 3.184028819311861
Energy: 2.657760194748457
Energy: 2.6665571679250797
Energy: 2.6529660815337834
Energy: 3.449418269282524
Energy: 2.6529660815337834
Energy: 2.714870247486261
Energy: 2.8238688376122405
Energy: 3.4631458901152308
Energy: 2.823868836945438
Energy: 2.6892241072963596
Energy: 2.6583086352266063
Energy: 3.1984721501030626
Energy: 2.6583086352266063
Energy: 2.9178884873169304
Energy: 2.859748406910231
Energy: 3.1811032538554045
Energy: 2.859876368702096
Energy: 2.636670585991398
Energy: 2.646167954475153
Energy: 4.2526809393497045
Energy: 2.646167954475153
Energy: 2.728345112904765
Energy: 2.7060003110864854
Energy: 2.9175270255481114
Energy: 2.706000311082779
Energy: 2.6937468969522156
Energy: 2.8710735479129696
Energy: 2.9004664741630184
Energy: 2.871073677745168
Energy: 2.9339052802634
Energy: 2.6618651634791575
Energy: 3.177528542344092
Energy: 2.6618651634791575
Energy: 2.773377912941507
Energy: 2.640713222464456
Energy: 2.905532739313047
Energy: 2.640713222463221
Energy: 3.1563181889290033
Energy: 2.8639732001926737
Energy: 2.630854275858709
Energy: 2.8639731720393784
Energy: 3.4585452714822535
Energy: 2.8090493088118818
Energy: 2.6855567662243196
Energy: 2.809049308282201
Energy: 3.192793622043477
Energy: 2.8674646142111797
Energy: 3.1518465258965507
Energy: 2.8674646191182322
Energy: 3.1675865160435737
Energy: 2.7705461485312575
Energy: 2.69627973160656
Energy: 2.7705461485263165
Energy: 3.8273403974270206
Energy: 2.6798681103251214
Energy: 2.681937775783831
Energy: 2.679868111940216
Energy: 3.4732420481437725
Energy: 2.807970487371308
Energy: 2.7026103577277465
Energy: 2.807957939519405
Energy: 3.233171100482795
Energy: 2.6565615934066216
Energy: 2.685619410161151
Energy: 2.6565615934041507
Energy: 3.460090968255483
Energy: 2.6377478089037485
Energy: 2.709770672651556
Energy: 2.6377478089037485
Energy: 3.4568713507713005
Energy: 2.712887234937335
Energy: 2.6862175960483197
Energy: 2.712886049056714
Energy: 3.1656960629649693
Energy: 2.861576050300544
Energy: 2.7701330415267975
Energy: 2.861575938027082

minimum gb energy = 2.6271089838132817 eV
minimum distance =  2.17103151823089 Angstroms
sigma value = 1


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

Energy: 3.553108790149924
Energy: 3.3362049957649935
Energy: 2.6877945108688994
Energy: 3.3362049874556794
Energy: 3.212109616047091
Energy: 2.777640826869392
Energy: 2.71753906826163
Energy: 2.7788886867659675
Energy: 3.1885485464040952
Energy: 2.873390208758835
Energy: 2.734918170243701
Energy: 2.873390210687622
Energy: 2.5867654285246195
Energy: 2.8391740120004516
Energy: 2.741948713891763
Energy: 2.8391740136997803
Energy: 2.587236090481198
Energy: 2.831506319626672
Energy: 3.240531092146658
Energy: 2.7314781631722918
Energy: 3.19268387028894
Energy: 2.6303323471579345
Energy: 2.6875641982439538
Energy: 2.630332347190298
Energy: 2.7218367620875528
Energy: 2.6751902194712707
Energy: 2.7078703053900197
Energy: 2.6745229442734844
Energy: 2.6096725749467367
Energy: 2.6301355216789086
Energy: 3.3506291190969533
Energy: 2.6301355216774995
Energy: 2.7119037993684563
Energy: 2.6443173865380105
Energy: 3.2076411209144604
Energy: 2.6443173865351937
Energy: 2.92111187326358
Energy: 2.5871395830755617
Energy: 2.5924073214317973
Energy: 2.587139583079787
Energy: 2.7589781665510333
Energy: 2.836426110959464
Energy: 3.2102260581839954
Energy: 2.8364261109397773
Energy: 2.7453346899079714
Energy: 2.6448445808221255
Energy: 3.9085548437329325
Energy: 2.6448445808179
Energy: 2.737222886089432
Energy: 2.8188542885293693
Energy: 3.189768318043794
Energy: 2.8188536313031225
Energy: 2.737170830226646
Energy: 2.8165777140020585
Energy: 3.223839618979397
Energy: 2.816238592548106
Energy: 2.744858522189747
Energy: 2.6446893552923285
Energy: 3.9123908961696476
Energy: 2.644689357582973
Energy: 2.75708587061441
Energy: 2.8326276784869715
Energy: 3.1987472970919635
Energy: 2.8326276784799287
Energy: 2.7422431085300727
Energy: 2.5869272324047925
Energy: 2.5879261746770816
Energy: 2.5869272323878905
Energy: 2.7119620840009486
Energy: 2.631468728884745
Energy: 3.2075738309009667
Energy: 2.6314687288861536
Energy: 2.6096987532579408
Energy: 2.630419987534838
Energy: 3.351164918171601
Energy: 2.630419987557342
Energy: 2.712659793467443
Energy: 2.6755027028723677
Energy: 2.6934688609544923
Energy: 2.6755027028709595
Energy: 3.19268607817332
Energy: 2.630376256768528
Energy: 2.6850731504282748
Energy: 2.6303762567628937
Energy: 2.586979550917319
Energy: 2.723781947034781
Energy: 3.2406286054441305
Energy: 2.6850409577477183
Energy: 2.586848240287631
Energy: 2.839916563724503
Energy: 2.74194994102903
Energy: 2.8399165639807227
Energy: 3.188597743698663
Energy: 2.8487851444506562
Energy: 2.735403978524634
Energy: 2.843902986917317
Energy: 3.18245069571645
Energy: 2.814798721452812
Energy: 2.7172046644834777
Energy: 2.8147989170537246
Energy: 3.5531087901442904
Energy: 3.336204973030542
Energy: 2.687794705229463
Energy: 3.336204977154228
Energy: 3.212109616072412
Energy: 2.7798844668960325
Energy: 2.717539044310775
Energy: 2.7779006928594887
Energy: 3.188548546290038
Energy: 2.8733901921177036
Energy: 2.7354279809568154
Energy: 2.873390211346514
Energy: 2.586765428523211
Energy: 2.8391740127044165
Energy: 2.7419487096075716
Energy: 2.8391740144417104

minimum gb energy = 2.586765428523211 eV
minimum distance =  2.161882541203 Angstroms
sigma value = 25


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

Energy: 3.1438987776048846
Energy: 2.736323004808468
Energy: 2.683366306393591
Energy: 2.736323005091618
Energy: 3.282636821590904
Energy: 2.647513608803114
Energy: 2.734773743413062
Energy: 2.6475136088063893
Energy: 3.3030147572323525
Energy: 2.7826611489081237
Energy: 2.6684018363138193
Energy: 2.7900476371011718
Energy: 2.963415818374634
Energy: 2.7865476461570373
Energy: 2.740365655522847
Energy: 2.786547646181561
Energy: 2.9754000664293523
Energy: 2.7834799467680473
Energy: 2.991418370660702
Energy: 2.783479942057865
Energy: 3.2926209667094946
Energy: 2.7288463564321432
Energy: 2.61024684656528
Energy: 2.622769728250088
Energy: 2.7400505332067797
Energy: 2.6822448461159802
Energy: 2.6702174834793273
Energy: 2.6822448460930577
Energy: 2.6545694722852993
Energy: 2.659881950382165
Energy: 3.343921448382811
Energy: 2.6598819503838023
Energy: 2.7368808160125497
Energy: 2.7889134101979223
Energy: 2.995335995996693
Energy: 2.788925770519011
Energy: 2.69902440729829
Energy: 2.8044459925671577
Energy: 2.9715987921076232
Energy: 2.804445992454255
Energy: 2.7039550650540436
Energy: 2.793077644735608
Energy: 3.290540075780745
Energy: 2.793077575823826
Energy: 2.7285071395762652
Energy: 2.670305524906566
Energy: 3.3025019209150885
Energy: 2.6703055249049283
Energy: 2.7140557685032407
Energy: 2.798863976077795
Energy: 2.963314431213445
Energy: 2.7986733924658074
Energy: 2.689543831134968
Energy: 2.795190023265929
Energy: 3.006277060662451
Energy: 2.7951865893975154
Energy: 2.6573999771799968
Energy: 2.650892750725111
Energy: 3.875072926399585
Energy: 2.6508927507267486
Energy: 2.711271361724715
Energy: 2.792113246203242
Energy: 2.6633638241308795
Energy: 2.7921132461869056
Energy: 3.853134969994117
Energy: 2.62022661669844
Energy: 2.6090610967675696
Energy: 2.6202266167017156
Energy: 2.9849378236554687
Energy: 2.7938759596808893
Energy: 3.047722142132825
Energy: 2.7938961811237193
Energy: 2.79822036480438
Energy: 2.7950860680237666
Energy: 2.741192393959957
Energy: 2.7950860680237666
Energy: 2.977858208706966
Energy: 2.622674568902012
Energy: 2.6687184314721377
Energy: 2.622674568902012
Energy: 3.2970349027724515
Energy: 2.6452050405142815
Energy: 2.7140131749751997
Energy: 2.741318336932173
Energy: 3.0179788168055466
Energy: 2.6328694690715744
Energy: 2.7329817260432483
Energy: 2.632869469104322
Energy: 3.27489793037531
Energy: 2.783954877835598
Energy: 2.709264686436141
Energy: 2.783954892360673
Energy: 3.3028510913928137
Energy: 2.7772519700331224
Energy: 2.6856768817861334
Energy: 2.777251969966028
Energy: 2.961854810273677
Energy: 2.7960600793854318
Energy: 2.659282100767552
Energy: 2.795944979749003

minimum gb energy = 2.6090610967675696 eV
minimum distance =  2.18453362102823 Angstroms
sigma value = 9


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

Energy: 2.5743050168651904
Energy: 2.5654698212529823
Energy: 2.798676698392187
Energy: 2.5654690282255714
Energy: 2.6510090512590203
Energy: 2.730341153354296
Energy: 2.787318916180954
Energy: 2.7303411736596286
Energy: 2.6969428047537694
Energy: 2.887467124627785
Energy: 2.7576005451426213
Energy: 2.887467125007114
Energy: 2.647203544073597
Energy: 2.6701434402421738
Energy: 2.6688190665808635
Energy: 2.670078586335386
Energy: 2.6966492419545562
Energy: 2.6487450605862035
Energy: 2.695024676683827
Energy: 2.6487450606016294
Energy: 3.5610797422905214
Energy: 2.659215377395852
Energy: 2.6461347165501548
Energy: 2.6592153773893927
Energy: 2.8112181608561433
Energy: 2.67604362134839
Energy: 2.697336288737719
Energy: 2.6760436809702957
Energy: 2.7897377088863475
Energy: 2.8543893854393882
Energy: 3.3872993136875977
Energy: 2.854389385475901
Energy: 2.7864500257796836
Energy: 2.690185730758203
Energy: 2.565261862876543
Energy: 2.6901873849041547
Energy: 2.7899093041372267
Energy: 2.564339527844083
Energy: 2.578536130163086
Energy: 2.564350494396003
Energy: 2.8153551963770993
Energy: 2.6938864490020626
Energy: 3.4278288940383748
Energy: 2.693886375269562
Energy: 2.7626007661531733
Energy: 2.740875389396482
Energy: 2.7150474126130946
Energy: 2.7408751675130603
Energy: 2.824688489151279
Energy: 2.6599579000559626
Energy: 2.6361251849901195
Energy: 2.6598616844489427
Energy: 2.711103838745261
Energy: 2.6373791585268376
Energy: 2.707981663872537
Energy: 2.6373791587661986
Energy: 2.636093477039071
Energy: 2.659410669594383
Energy: 2.8240700149069986
Energy: 2.659476944189659
Energy: 2.711885290067369
Energy: 2.710221169781215
Energy: 2.7627003842254343
Energy: 2.7102068269925117
Energy: 3.3874586095092662
Energy: 2.694265710861661
Energy: 2.8104233952083972
Energy: 2.6942788369929525
Energy: 2.5787825242341764
Energy: 2.5642153672844867
Energy: 2.79002073339483
Energy: 2.6587942445874195
Energy: 2.5646438792990636
Energy: 2.6900317627585455
Energy: 2.78693907234667
Energy: 2.690031764014504
Energy: 3.3874783180960297
Energy: 2.8585525361990185
Energy: 2.788976012468072
Energy: 2.8585525360121724
Energy: 2.697181461256584
Energy: 2.675815025479113
Energy: 2.8125098264977453
Energy: 2.6758800009567367

minimum gb energy = 2.5642153672844867 eV
minimum distance =  2.13292582120648 Angstroms
sigma value = 25


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

Energy: 2.846410385458065
Energy: 2.9837667767270566
Energy: 3.0127216497113305
Energy: 2.9837667766787725
Energy: 3.3576792626674075
Energy: 2.9563742134139113
Energy: 2.972698211289037
Energy: 2.928811970798744
Energy: 3.036366433608511
Energy: 3.04449119125486
Energy: 2.9132335390213226
Energy: 3.044491191152967
Energy: 2.909189948097664
Energy: 2.913064980718301
Energy: 2.90502808171144
Energy: 2.9130649807197555
Energy: 2.9722272607751337
Energy: 2.918832107294356
Energy: 3.346031101313859
Energy: 2.9188321076521895
Energy: 3.3948856083939867
Energy: 2.8859259150465526
Energy: 2.868441079551562
Energy: 2.8859259146037086
Energy: 3.009655196512714
Energy: 2.964587505128956
Energy: 2.9763122600874743
Energy: 2.9645875046931387
Energy: 3.034309330428368
Energy: 3.0641696003028174
Energy: 3.394580327026195
Energy: 3.064169624038742
Energy: 3.028384362426478
Energy: 2.899638739102097
Energy: 2.8591202450707076
Energy: 2.899638739311208
Energy: 3.042580431865362
Energy: 2.930180482473078
Energy: 2.935157619117563
Energy: 2.9301742864829903
Energy: 2.9829458009492282
Energy: 2.9021274712174696
Energy: 3.370523067456141
Energy: 2.9021274712136265
Energy: 3.0283280461990825
Energy: 2.9520466729957104
Energy: 3.032078470910331
Energy: 2.9520466737965805
Energy: 3.331356575066705
Energy: 3.0356921866140296
Energy: 2.9982979421968974
Energy: 3.0356921610278906
Energy: 3.3804051140820284
Energy: 2.9342144043204863
Energy: 3.012144349703356
Energy: 2.934214404240553
Energy: 3.386093849116906
Energy: 2.95949076245265
Energy: 3.1116660330233445
Energy: 2.959490771881481
Energy: 3.3970029049511443
Energy: 2.8998658904555628
Energy: 2.9754429109543556
Energy: 2.899865890549001
Energy: 3.018991849053218
Energy: 2.928670923883611
Energy: 2.9689010288445683
Energy: 2.9286709243862954

minimum gb energy = 2.846410385458065 eV
minimum distance =  2.15781964996635 Angstroms
sigma value = 17


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

Energy: 3.4881074676519415
Energy: 3.3078032631445544
Energy: 3.181017818347895
Energy: 3.307803263163677
Energy: 3.3395397632596886
Energy: 3.066287702775434
Energy: 3.1481867459973287
Energy: 3.0662946804647087
Energy: 3.220981907070551
Energy: 3.1257035650062193
Energy: 3.0785320321245195
Energy: 3.1257035650021154
Energy: 3.04281251505102
Energy: 3.085252998134013
Energy: 3.230625026655004
Energy: 3.0844955524894537
Energy: 3.1584667579230237
Energy: 3.101493172764548
Energy: 3.362944479423934
Energy: 3.103741227678263
Energy: 3.4392460219677847
Energy: 3.1020019284662363
Energy: 3.0271234422409092
Energy: 3.1020019284676046
Energy: 3.1040520487102743
Energy: 3.085379572474952
Energy: 3.342208760149085
Energy: 3.08537957226026
Energy: 3.069781870498032
Energy: 3.0933924121815135
Energy: 3.4076165535290417
Energy: 3.093392412650572
Energy: 3.0903225212335563
Energy: 3.047096788959476
Energy: 3.0312878148008457
Energy: 3.0470933417982358
Energy: 3.361945349155631
Energy: 3.060941758402563
Energy: 3.0995624027014164
Energy: 3.060939365547855
Energy: 3.0347036198698594
Energy: 3.0195841698855923
Energy: 3.4411751916664772
Energy: 3.0195841699443875
Energy: 3.146483189327209
Energy: 3.069940423093951
Energy: 3.146426660047247
Energy: 3.069947363153657
Energy: 3.3886179559029226
Energy: 3.1130808403544763
Energy: 3.134793114269428
Energy: 3.1131029012979163
Energy: 3.079102972932045
Energy: 3.0421712747363685
Energy: 3.1445238275720855
Energy: 3.042172816187231
Energy: 3.0551515382945738
Energy: 3.0641700571139814
Energy: 3.368566483315786
Energy: 3.0641742781526187
Energy: 3.349958530594895
Energy: 3.0330717131181175
Energy: 3.0722835711319263
Energy: 3.033071713115382
Energy: 3.1248189091357577
Energy: 3.0871798301424667
Energy: 3.138534991416151
Energy: 3.087297492802051
Energy: 3.146649490547069
Energy: 3.0870636012039347
Energy: 3.334209904142852
Energy: 3.087063601205303
Energy: 3.1968795726901336
Energy: 3.0823490195263434
Energy: 3.3689210084124728
Energy: 3.0823490229299235
Energy: 3.3794777712533848
Energy: 3.0704084216996517
Energy: 3.3052352079250693
Energy: 3.0704084217010204
Energy: 3.1018667510827402
Energy: 3.048268779815181
Energy: 3.3166838253426794
Energy: 3.048268779815181
Energy: 3.1095489521935864
Energy: 3.079243239712618
Energy: 3.151362682012759
Energy: 3.079243239712618
Energy: 3.3725244544252315
Energy: 3.1205659313040073
Energy: 3.1102518870629954
Energy: 3.120565951982619
Energy: 3.3641921231570735
Energy: 3.0255152876004643
Energy: 3.223125642902324
Energy: 3.0255152048107123
Energy: 3.3796237803280516
Energy: 3.1201047369097346
Energy: 3.173366324788691
Energy: 3.1201047369083668
Energy: 3.3096147535111995
Energy: 3.126784314721609
Energy: 3.146342287017213
Energy: 3.1267843146792296
Energy: 3.1551066226356843
Energy: 3.076108615911779
Energy: 3.143937888201875
Energy: 3.076106863929145
Energy: 3.0832213857081574
Energy: 3.097252751811796
Energy: 3.3918933179102058
Energy: 3.0972527518131643
Energy: 3.205739505599757
Energy: 3.0563134288027816
Energy: 3.3056992779894925
Energy: 3.056313428805517
Energy: 3.2154574864510703
Energy: 3.1247350151141333
Energy: 3.0380497425844144
Energy: 3.0921094325866854

minimum gb energy = 3.0195841698855923 eV
minimum distance =  2.15691716981917 Angstroms
sigma value = 53


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

Energy: 2.914980164963397
Energy: 2.8480341147272186
Energy: 3.098996008934783
Energy: 2.8480341147259653
Energy: 3.005372812916986
Energy: 2.8665142469296123
Energy: 3.2470269996706564
Energy: 2.8665049619052234
Energy: 3.6941895479690645
Energy: 3.178501215993096
Energy: 3.1222597212339833
Energy: 3.1783027983272234
Energy: 3.1219872536617315
Energy: 3.1597640639909654
Energy: 3.6965930120748425
Energy: 3.170861435322316
Energy: 3.2415657810454652
Energy: 2.8666530433056114
Energy: 3.005559271273646
Energy: 2.866653043304681
Energy: 3.33607933798538
Energy: 2.8480341147262878
Energy: 2.9149801649640064
Energy: 2.8480341147262878
Energy: 3.2342073942550362
Energy: 2.866519801179707
Energy: 3.0053728150139176
Energy: 2.866514108479017
Energy: 3.122259732404123
Energy: 3.178219895050119
Energy: 3.6941181867085695
Energy: 3.1782931975668305
Energy: 3.6965930120777055
Energy: 3.170940168369796
Energy: 3.1219874822932097
Energy: 3.1560484178628285
Energy: 3.005559260132139
Energy: 2.866653043304681
Energy: 3.2415657810454652
Energy: 2.8666530433034283
Energy: 2.914980164963397
Energy: 2.8480341147253214
Energy: 3.0989960088932316
Energy: 2.8480341147259653
Energy: 3.00537281302747
Energy: 2.8665143285271437
Energy: 3.2475037680445595
Energy: 2.866519827591446
Energy: 3.6941181866635815
Energy: 3.178191916999696
Energy: 3.1222597289049787
Energy: 3.1785183467272398

minimum gb energy = 2.8480341147253214 eV
minimum distance =  2.18671101826065 Angstroms
sigma value = 9


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

Energy: 3.353099232224792
Energy: 3.2975453032079134
Energy: 3.498865034152336
Energy: 3.297545292433576
Energy: 3.7143847006764577
Energy: 3.276500263114049
Energy: 3.3819170984010087
Energy: 3.2765002631152145
Energy: 3.379652977808755
Energy: 3.3028223623257604
Energy: 3.2697276553966033
Energy: 3.3028012767347503
Energy: 3.27886063586865
Energy: 3.2903549023817353
Energy: 3.448904260760045
Energy: 3.2903549023805696
Energy: 3.3190665338542535
Energy: 3.2681058171632773
Energy: 3.722041033760155
Energy: 3.268104473652032
Energy: 3.5436493742225417
Energy: 3.2138077717058002
Energy: 3.346905777227555
Energy: 3.2138077716696642
Energy: 3.369022635665748
Energy: 3.258657317928238
Energy: 3.7121851758282873
Energy: 3.2586573221367914
Energy: 3.2645956951762636
Energy: 3.2243570306849585
Energy: 3.4268214501354706
Energy: 3.2243570306849585
Energy: 3.4535856205711513
Energy: 3.293159248231147
Energy: 3.2968368531842622
Energy: 3.293159248229981
Energy: 3.43656771741584
Energy: 3.293515679011575
Energy: 3.3150601172595655
Energy: 3.2935156763025724
Energy: 3.2406453792403314
Energy: 3.2143565459064005
Energy: 3.588026064436809
Energy: 3.2143565168214545
Energy: 3.6307361674147827
Energy: 3.272794113333581
Energy: 3.3903311970693033
Energy: 3.2727941135235348
Energy: 3.399747902951947
Energy: 3.2350827494156973
Energy: 3.2609333456756575
Energy: 3.235082740822572
Energy: 3.333662611753473
Energy: 3.287366233365062
Energy: 3.5098419001734014
Energy: 3.2873662333673934
Energy: 3.311562986442608
Energy: 3.2169430345827696
Energy: 3.2618774763070415
Energy: 3.2169430345816044
Energy: 3.585535804661347
Energy: 3.208625821977427
Energy: 3.260847089453331
Energy: 3.2086785348737776
Energy: 3.4156399380045173
Energy: 3.2152243057691376
Energy: 3.533967500870418
Energy: 3.215271134769061
Energy: 3.2571365056836274
Energy: 3.2093522445195912
Energy: 3.3977352085701593
Energy: 3.209352245238502
Energy: 3.5593334304628628
Energy: 3.266393412387537
Energy: 3.3729569603320284
Energy: 3.2663974079115126
Energy: 3.3644101174201424
Energy: 3.233161262934465
Energy: 3.2987463172378364
Energy: 3.2331612603535813
Energy: 3.2847307671348585
Energy: 3.2166280375954033
Energy: 3.6003687329587195
Energy: 3.2166280375954033
Energy: 3.499850499357175
Energy: 3.2330485513847895
Energy: 3.388024083239694
Energy: 3.2330473657481287
Energy: 3.340317457110093
Energy: 3.215710126227227
Energy: 3.35294733490662
Energy: 3.215708828183225
Energy: 3.3894742382067378
Energy: 3.325413888663174
Energy: 3.5541183565812324
Energy: 3.325413868741109
Energy: 3.3299633331740686
Energy: 3.2403669374700863
Energy: 3.3660201513240677
Energy: 3.240344862490668
Energy: 3.5667017073368235
Energy: 3.2452800899819008
Energy: 3.367448442641973
Energy: 3.2452800899819008
Energy: 3.6842001328817764
Energy: 3.243172439254459
Energy: 3.4979405316048098
Energy: 3.2431723746912513
Energy: 3.3623719973804125
Energy: 3.281502767127855
Energy: 3.480539973854332
Energy: 3.2504633751485024
Energy: 3.564680116557333
Energy: 3.2592524234061293
Energy: 3.3839790070050744
Energy: 3.2592524234061293
Energy: 3.34692993936612
Energy: 3.2471433237271166
Energy: 3.346128675365643
Energy: 3.2471410156246416
Energy: 3.350787549296803
Energy: 3.343446715756678
Energy: 3.5638299893138234
Energy: 3.3434467158813534
Energy: 3.3409739071613935
Energy: 3.240092272807061
Energy: 3.3819353351368004
Energy: 3.239876575124193
Energy: 3.5455426190472457
Energy: 3.2372771364455866
Energy: 3.379344485257848
Energy: 3.237265737604802
Energy: 3.31265626830342
Energy: 3.2243056702181527
Energy: 3.615807032960643
Energy: 3.2243056702193185
Energy: 3.327538083701727
Energy: 3.2393992039187904
Energy: 3.300368835802611
Energy: 3.2393992039176247

minimum gb energy = 3.208625821977427 eV
minimum distance =  2.11298533550776 Angstroms
sigma value = 73


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

Energy: 3.0957043898201806
Energy: 2.881741528948047
Energy: 3.210155211038417
Energy: 2.88168705229817
Energy: 3.141404438678481
Energy: 3.001316140312709
Energy: 3.069813227829182
Energy: 3.001316111126444
Energy: 3.1259306208352293
Energy: 2.9330604649718945
Energy: 2.9599437765452743
Energy: 2.9330627564101293
Energy: 2.9955048928753274
Energy: 2.9110225193238892
Energy: 3.0613351289103257
Energy: 2.91104688170601
Energy: 3.0366772674897056
Energy: 2.8842607552999895
Energy: 3.1935993117034744
Energy: 2.884260755531067
Energy: 3.3376622669472633
Energy: 2.879210166263464
Energy: 2.9154213758711407
Energy: 2.8792101662135496
Energy: 3.0336677817982154
Energy: 2.994588760490794
Energy: 3.22681612666582
Energy: 2.9945884989753173
Energy: 2.9519014510186983
Energy: 2.8954755190617103
Energy: 3.097506476240988
Energy: 2.9073775056580256
Energy: 3.2453641219620493
Energy: 2.901045001999812
Energy: 3.0596119195239115
Energy: 2.901045001848199
Energy: 2.959630920475953
Energy: 2.9055176427925913
Energy: 3.0263120699072763
Energy: 2.905517642790741
Energy: 2.94969973420148
Energy: 2.905623399526086
Energy: 3.363728745316978
Energy: 2.905611174206216
Energy: 3.226489063522588
Energy: 2.8828459292685342
Energy: 3.1388390170303393
Energy: 2.8828424617944766
Energy: 3.1037729843143085
Energy: 2.883060156383121
Energy: 2.9359136749705432
Energy: 2.88303463405571
Energy: 3.05655004073177
Energy: 3.0059711179268054
Energy: 3.321243741671243
Energy: 3.005971113031628
Energy: 3.008369123117719
Energy: 2.908998680411839
Energy: 3.06561408438305
Energy: 2.9089986804599035
Energy: 3.1398794844150935
Energy: 2.9219251193681526
Energy: 3.022531257409728
Energy: 2.9219251193681526
Energy: 3.086423837506304
Energy: 2.902386052730661
Energy: 3.237516707943652
Energy: 2.902390386092994
Energy: 3.0908896182151944
Energy: 2.89064681164119
Energy: 3.2254660210040784
Energy: 2.890662778277289
Energy: 3.2639123327149746
Energy: 2.9450841779146946
Energy: 3.0404231378291224
Energy: 2.9450841779072965
Energy: 3.0032056550396975
Energy: 2.9125647393839427
Energy: 3.022290194644777
Energy: 2.91256298538862
Energy: 3.087097057606596
Energy: 3.0442906422594467
Energy: 3.321457588353124
Energy: 3.0605017511622137
Energy: 3.0885412119346864
Energy: 2.884464644962727
Energy: 2.9751659349694792
Energy: 2.8844646449812004

minimum gb energy = 2.8792101662135496 eV
minimum distance =  2.09077968442262 Angstroms
sigma value = 7


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

Energy: 3.464869370169205
Energy: 3.113380887651104
Energy: 3.4336682874137248
Energy: 3.113380887651104
Energy: 3.4888434231854175
Energy: 3.2408766073303803
Energy: 3.294754559441267
Energy: 3.2408766073173028
Energy: 3.35123602835625
Energy: 3.191986281487142
Energy: 3.218130852029554
Energy: 3.1917322495584055
Energy: 3.2301043941499032
Energy: 3.136516925283394
Energy: 3.403725897458893
Energy: 3.1365169252794716
Energy: 3.259959955383713
Energy: 3.121527338663951
Energy: 3.283979015838099
Energy: 3.1215273386613354
Energy: 3.6537784038245826
Energy: 3.121629067758215
Energy: 3.1541824727745924
Energy: 3.1216290677556
Energy: 3.227632468770166
Energy: 3.285962251034445
Energy: 3.4764985815250413
Energy: 3.2859622515011084
Energy: 3.1520490865159223
Energy: 3.1564244053764687
Energy: 3.3123861436426107
Energy: 3.15643827789501
Energy: 3.5149962471109744
Energy: 3.1238768615469996
Energy: 3.310027455481402
Energy: 3.123876861550923
Energy: 3.236816274722169
Energy: 3.139063012030531
Energy: 3.2313770929996273
Energy: 3.13906301206061
Energy: 3.2222438147453913
Energy: 3.141706164893561
Energy: 3.364578254574305
Energy: 3.141706181803305
Energy: 3.512590800018135
Energy: 3.1114348473533804
Energy: 3.3956325289515363
Energy: 3.1114348473625344
Energy: 3.508046298119275
Energy: 3.117920441660143
Energy: 3.392907533630099
Energy: 3.1179171021272727
Energy: 3.230083652322036
Energy: 3.1725901887714074
Energy: 3.5432704321434145
Energy: 3.172590188767484
Energy: 3.229654816493312
Energy: 3.1541730868670133
Energy: 3.302191125665603
Energy: 3.154649289738681
Energy: 3.505121876759855
Energy: 3.2316343700403585
Energy: 3.323327208066023
Energy: 3.2316343700468972
Energy: 3.2023647255037515
Energy: 3.1523365382647768
Energy: 3.3128930444050653
Energy: 3.1523345607684776
Energy: 3.220121356117979
Energy: 3.15574317773869
Energy: 3.474886859579625
Energy: 3.1557955527155896
Energy: 3.6520142168319567
Energy: 3.132720123648228
Energy: 3.196777010300595
Energy: 3.1327201341109334
Energy: 3.314099576315848
Energy: 3.1543217121245335
Energy: 3.2337060062912517
Energy: 3.154321712121918
Energy: 3.3061711479509195
Energy: 3.2473208928760378
Energy: 3.3043840671343534
Energy: 3.247320892865576
Energy: 3.3338457444009983
Energy: 3.192846225747993
Energy: 3.228226150610676
Energy: 3.192846225792457
Energy: 3.5267942789339015
Energy: 3.2239371403023482
Energy: 3.3175157143107272
Energy: 3.2202952286399147
Energy: 3.3928797828675386
Energy: 3.1189223694634003
Energy: 3.5128915914018455
Energy: 3.1189281985031845
Energy: 3.4582151746200247
Energy: 3.1164298634375993
Energy: 3.284088517458592
Energy: 3.1207264184946486
Energy: 3.3502408692022505
Energy: 3.140036146231365
Energy: 3.225201599162302
Energy: 3.140036145755517
Energy: 3.2351059407946896
Energy: 3.140122617117022
Energy: 3.252335405561465
Energy: 3.1401180338463517
Energy: 3.307501685112733
Energy: 3.117480970096765
Energy: 3.503659106536208
Energy: 3.117480970095457
Energy: 3.349506289217636
Energy: 3.1443971334126135
Energy: 3.143240566086416
Energy: 3.144396383204467
Energy: 3.488040429694461
Energy: 3.3379709081824753
Energy: 3.486734875701618
Energy: 3.3379682082072897
Energy: 3.143459402471567
Energy: 3.142444881206347
Energy: 3.3494712972809024
Energy: 3.145983440888695

minimum gb energy = 3.1114348473533804 eV
minimum distance =  2.1285032727765 Angstroms
sigma value = 29


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

Energy: 2.7768041562419716
Energy: 2.809297184418845
Energy: 3.158899904651862
Energy: 2.809297184419275
Energy: 3.267127026406018
Energy: 2.7853302807994655
Energy: 3.007337371755293
Energy: 2.7853302775124784
Energy: 3.1725357096407376
Energy: 2.8945704579022635
Energy: 2.892775983132897
Energy: 2.894570459599852
Energy: 3.3742532901254405
Energy: 2.90928557638921
Energy: 3.0288604217663777
Energy: 2.9092855765151895
Energy: 3.3464804768758643
Energy: 2.9099145561602304
Energy: 3.0009938094958364
Energy: 2.909914840216598
Energy: 3.103044623035172
Energy: 2.8533118045190156
Energy: 2.974960424911365
Energy: 2.8533118041214385
Energy: 3.2834564680003098
Energy: 2.8612721177868687
Energy: 3.101087547400956
Energy: 2.8612721177873244
Energy: 2.8018832098223463
Energy: 2.8154739523999175
Energy: 3.392141291680648
Energy: 2.8154739500545642
Energy: 3.285979965292992
Energy: 2.8844262974736683
Energy: 2.989981959825214
Energy: 2.884426297490118

minimum gb energy = 2.7768041562419716 eV
minimum distance =  2.13247093361508 Angstroms
sigma value = 5


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

Energy: 3.3449208413288267
Energy: 3.032700611973272
Energy: 3.461533092464812
Energy: 3.032700611978213
Energy: 3.6195392735128764
Energy: 3.178081902304982
Energy: 3.3861201286180207
Energy: 3.178081902304982
Energy: 3.229808019076871
Energy: 3.0091336912483926
Energy: 3.297528186655428
Energy: 3.0091373360849603
Energy: 3.215287910534651
Energy: 3.0705682253713813
Energy: 3.390480189538371
Energy: 3.0705682267209906
Energy: 3.1078978543941944
Energy: 3.0185883780659815
Energy: 3.2121172264886657
Energy: 3.0185883780672165
Energy: 3.293531921703939
Energy: 3.0012815524026264
Energy: 3.1863879847399286
Energy: 3.001281550346683
Energy: 3.3374206674984275
Energy: 3.0370267144587633
Energy: 3.2139943710757457
Energy: 3.0370267138549623
Energy: 3.3313544482712047
Energy: 3.006987551234827
Energy: 3.346517671037657
Energy: 3.006987551234827
Energy: 3.488635911458976
Energy: 3.047874217359702
Energy: 3.3161317178780756
Energy: 3.047874216718841
Energy: 3.357442826923735
Energy: 3.0689928373403728
Energy: 3.3258153597888263
Energy: 3.0689928218944065
Energy: 3.2488052726025085
Energy: 2.999055932551496
Energy: 3.3435958897027898
Energy: 2.9990559882072865
Energy: 3.243988183237333
Energy: 3.015855399943871
Energy: 3.1041921090172155
Energy: 3.015855399943871
Energy: 3.3659541181282626
Energy: 3.06819013802259
Energy: 3.2128424602372148
Energy: 3.0681902287958516
Energy: 3.1670984147413286
Energy: 3.008133432678152
Energy: 3.1846175098334277
Energy: 3.008028232308573
Energy: 3.239821039565547
Energy: 3.1859074426972995
Energy: 3.4630120610613644
Energy: 3.1859074427059464
Energy: 3.366252861037978
Energy: 3.0404489385934865
Energy: 3.3346528761485152
Energy: 3.0404489386206635
Energy: 3.4939294524304105
Energy: 3.1565669365012456
Energy: 3.4881048755447925
Energy: 3.15656693650366
Energy: 3.225333346607485
Energy: 3.0066970982974985
Energy: 3.346254874537923
Energy: 3.006693849847635
Energy: 3.3791432529288206
Energy: 3.0576484021329327
Energy: 3.194854809762833
Energy: 3.0576484021329327
Energy: 3.238162856480668
Energy: 3.0229071560517893
Energy: 3.157576151840132
Energy: 3.0229032656521246
Energy: 3.2117830101795146
Energy: 3.048404285348526
Energy: 3.2805196660013576
Energy: 3.0484042823158766
Energy: 3.2139099743617274
Energy: 3.0291646456151127
Energy: 3.2692617084763937
Energy: 3.029164645996664
Energy: 3.1763170839844084
Energy: 3.000840017768504
Energy: 3.234061141413529
Energy: 3.000840017768504
Energy: 3.450047742038775
Energy: 3.0490691122220457
Energy: 3.532519678550134
Energy: 3.0476891165956332
Energy: 3.452477986622668
Energy: 3.039741063890765
Energy: 3.52847661718725
Energy: 3.0397410638895295
Energy: 3.3863114674011316
Energy: 3.0122851504771186
Energy: 3.2678361862516585
Energy: 3.01228910135568
Energy: 3.1709905272504217
Energy: 3.0117543025834275
Energy: 3.2325928150659173
Energy: 3.0121189753496767
Energy: 3.219493013448667
Energy: 3.1251323148153447
Energy: 3.39040645695297
Energy: 3.1251323148252275
Energy: 3.1934953175119514
Energy: 3.0089769539875784
Energy: 3.170349641237002
Energy: 3.008976938299542
Energy: 3.5551573168006967
Energy: 3.1702375541200425
Energy: 3.265586148145546
Energy: 3.170237810764143
Energy: 3.340493252873634
Energy: 3.016817050432363
Energy: 3.249348407631252
Energy: 3.0168215468308968
Energy: 3.4077570102393056
Energy: 3.0823697576205253
Energy: 3.542415650347918
Energy: 3.082369757621761
Energy: 3.4613749055269922
Energy: 3.0464180509652574
Energy: 3.327008337397545
Energy: 3.032804357659572

minimum gb energy = 2.999055932551496 eV
minimum distance =  2.08203728641875 Angstroms
sigma value = 1


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

Energy: 2.9486903641675957
Energy: 2.648007380489695
Energy: 3.0955122157425445
Energy: 2.6481388331999143
Energy: 2.8712204241720167
Energy: 2.78780489846807
Energy: 2.972868613781431
Energy: 2.787745069525406
Energy: 3.0053315637274975
Energy: 2.6976192351624
Energy: 3.0139015712016186
Energy: 2.6976192298578168
Energy: 2.9883560598077326
Energy: 2.7350335171802893
Energy: 2.977321928446593
Energy: 2.7350335195517403
Energy: 2.83395742130515
Energy: 2.7673949500839865
Energy: 2.9395328964861838
Energy: 2.7670254328234005
Energy: 2.837128622275944
Energy: 2.8325683186253348
Energy: 2.936780422775925
Energy: 2.8325682517194624
Energy: 3.0144026363990664
Energy: 2.71992749658912
Energy: 2.9582418947491416
Energy: 2.717539739169987
Energy: 3.012546167775801
Energy: 2.684875679128494
Energy: 3.037707257271097
Energy: 2.6848830670485166
Energy: 3.28338562293797
Energy: 2.650461962625931
Energy: 2.93747787265946
Energy: 2.6489911370759027
Energy: 3.2832400951371303
Energy: 2.648129797741182
Energy: 2.93124503277354
Energy: 2.6481297979255753
Energy: 3.0124469834617713
Energy: 2.6847907333060315
Energy: 3.0377272451842487
Energy: 2.6847907333043235
Energy: 3.0143786369160104
Energy: 2.720103728190004
Energy: 2.9579041895836578
Energy: 2.720110227289018
Energy: 2.837695699101967
Energy: 2.827777487330634
Energy: 2.9364451729722627
Energy: 2.827767681049508
Energy: 2.833791613850364
Energy: 2.7748470958558977
Energy: 2.939610324157095
Energy: 2.7748470981914797
Energy: 2.988351614911974
Energy: 2.7337067400807276
Energy: 2.976519351801894
Energy: 2.733706740099516
Energy: 3.005206855636944
Energy: 2.69760503829489
Energy: 3.087841808829627
Energy: 2.6976050383119707
Energy: 2.9000974086949154
Energy: 2.7880943376517915
Energy: 2.96981817111697
Energy: 2.7880868435322594
Energy: 2.9486991215303164
Energy: 2.648159310209737
Energy: 3.09551243755897
Energy: 2.6479447690674047
Energy: 2.899678607468851
Energy: 2.7878048379133964
Energy: 2.9728657982859574
Energy: 2.7879317845858815
Energy: 3.0053281357638317
Energy: 2.6976192301787774
Energy: 3.013901568722637
Energy: 2.697619230243645
Energy: 2.988356059884557
Energy: 2.7350335200144316
Energy: 2.977321928436383
Energy: 2.735033518981519
Energy: 2.833957421298318
Energy: 2.771242313692391
Energy: 2.9395402386470453
Energy: 2.7661309874957447
Energy: 2.8371286337370463
Energy: 2.8325683071300327
Energy: 2.9367780702911976
Energy: 2.8325682528206975
Energy: 3.014402636397358
Energy: 2.720225046750055
Energy: 2.958242054411137
Energy: 2.717567969131821

minimum gb energy = 2.6479447690674047 eV
minimum distance =  2.13320010250882 Angstroms
sigma value = 17


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

Energy: 3.5192146975452374
Energy: 3.0728762470971454
Energy: 3.51720069966575
Energy: 3.0728762471003126
Energy: 3.6053989289308626
Energy: 3.262491785164636
Energy: 3.5036929573052213
Energy: 3.2624917851678035
Energy: 3.2929196975322843
Energy: 3.061902557955049
Energy: 3.3432326819327463
Energy: 3.061932789851818
Energy: 3.3011386946006502
Energy: 3.1432201538599944
Energy: 3.5211754434655367
Energy: 3.1432201538589384
Energy: 3.314003158955861
Energy: 3.0746826951599235
Energy: 3.3113871655997418
Energy: 3.0745171346644606
Energy: 3.3827510862845656
Energy: 3.07758876271356
Energy: 3.285293059613611
Energy: 3.077588762821195
Energy: 3.32707977533012
Energy: 3.06089283625267
Energy: 3.1729052645571327
Energy: 3.060892847539649
Energy: 3.332966673983557
Energy: 3.0385036688694473
Energy: 3.2739432549427723
Energy: 3.0385036688557228
Energy: 3.4230264775278862
Energy: 3.088004708034239
Energy: 3.5027792678044944
Energy: 3.086518511632444
Energy: 3.498819979124111
Energy: 3.0818072357127226
Energy: 3.4972844128670095
Energy: 3.081807234420043
Energy: 3.3867697531733416
Energy: 3.0795569272322996
Energy: 3.4117581510913486
Energy: 3.0795310428683713
Energy: 3.3921950064780453
Energy: 3.1077812705025476
Energy: 3.293561779551513
Energy: 3.1077812705025476
Energy: 3.388744401535704
Energy: 3.036736229310065
Energy: 3.3190785524260793
Energy: 3.036736229400809
Energy: 3.2566231982330396
Energy: 3.085025194412952
Energy: 3.342053575526313
Energy: 3.086186189986559
Energy: 3.211908325926732
Energy: 3.0546141053556872
Energy: 3.3220489648616267
Energy: 3.0546141053556872
Energy: 3.2830861176184984
Energy: 3.064754672277388
Energy: 3.2794981333801116
Energy: 3.064734219216807
Energy: 3.5219468264705096
Energy: 3.1375878621719813
Energy: 3.200974403009051
Energy: 3.1375878621719813
Energy: 3.4117120568678705
Energy: 3.049108103123025
Energy: 3.427081129404759
Energy: 3.0490917455539974
Energy: 3.510025795098721
Energy: 3.1382981335005997
Energy: 3.5095568650227085
Energy: 3.138298133580786
Energy: 3.4347511359108718
Energy: 3.0735340001220006
Energy: 3.406092803465622
Energy: 3.073534000123056
Energy: 3.3950590403006586
Energy: 3.177700562532525
Energy: 3.4785929624535465
Energy: 3.1777005625272463
Energy: 3.3370206541989336
Energy: 3.067491686418249
Energy: 3.2710455218297163
Energy: 3.067491686418249
Energy: 3.4193363852135183
Energy: 3.097792253264937
Energy: 3.350757859574184
Energy: 3.0977922531003403
Energy: 3.2860596502165276
Energy: 3.052032923127621
Energy: 3.210242916722837
Energy: 3.0519148271156826
Energy: 3.3158215581025696
Energy: 3.044640493297702
Energy: 3.3971997882851683
Energy: 3.044496774821185
Energy: 3.1793217681418504
Energy: 3.068095427794174
Energy: 3.332288510460629
Energy: 3.0681141494223634
Energy: 3.358138322379921
Energy: 3.050878505007564
Energy: 3.40446692853437
Energy: 3.0508785050086202
Energy: 3.493632601673838
Energy: 3.1304097569482683
Energy: 3.579576498651012
Energy: 3.1304097620525253
Energy: 3.487772942719197
Energy: 3.119747882557487
Energy: 3.585263051827203
Energy: 3.1197478825564313
Energy: 3.207755154291425
Energy: 3.0460943728027656
Energy: 3.3280534365317047
Energy: 3.046094373226973
Energy: 3.185890091501235
Energy: 3.090678343235527
Energy: 3.403031470436028
Energy: 3.0906783432313043
Energy: 3.283535362160993
Energy: 3.033725816481275
Energy: 3.3644502051953538
Energy: 3.0337258164791634
Energy: 3.3137612961152785
Energy: 3.0935320597949723
Energy: 3.214466662416962
Energy: 3.093695687088893
Energy: 3.4246465180111785
Energy: 3.0650086879158183
Energy: 3.2636208110863345
Energy: 3.0650086525237996
Energy: 3.3307883363918056
Energy: 3.067022047245042
Energy: 3.243474329893336
Energy: 3.0670218259938946
Energy: 3.408054524930263
Energy: 3.136336438716519
Energy: 3.500269030171628
Energy: 3.136336439244139
Energy: 3.4912004841523965
Energy: 3.0834810597898326
Energy: 3.4003435968431837
Energy: 3.0834810597887774
Energy: 3.524239699161869
Energy: 3.145504081489555
Energy: 3.5221257156344317
Energy: 3.145504081489555

minimum gb energy = 3.0337258164791634 eV
minimum distance =  2.1078193938983 Angstroms
sigma value = 89


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

Energy: 3.2043575376779505
Energy: 2.4956420551336738
Energy: 2.891592193497146
Energy: 2.4956420549862357
Energy: 2.952627723753579
Energy: 2.5036227362639227
Energy: 2.8158350936714434
Energy: 2.5036227367355233
Energy: 2.8313005046138087
Energy: 2.5335380398719773
Energy: 2.7673402708573938
Energy: 2.533538291709418
Energy: 2.9084851023047213
Energy: 2.5812710205331793
Energy: 3.0151158455591096
Energy: 2.581270584183081
Energy: 2.813853805179284
Energy: 2.5479044555597925
Energy: 2.7907538731010906
Energy: 2.547904454908171
Energy: 2.9127498563826806
Energy: 2.6189627886816225
Energy: 2.8158589726711853
Energy: 2.618962773619683
Energy: 2.7977456534211522
Energy: 2.6018065211182884
Energy: 2.706617910351385
Energy: 2.601807491794276
Energy: 2.8749803646469396
Energy: 2.530380207301543
Energy: 2.9663743979114607
Energy: 2.5303802071698622
Energy: 2.777017765862514
Energy: 2.561494821961178
Energy: 2.7556717335609413
Energy: 2.5603412907769494
Energy: 2.960972267848488
Energy: 2.5364624245940406
Energy: 2.7750413823373155
Energy: 2.536462424656161
Energy: 2.938905558943511
Energy: 2.502027013224386
Energy: 3.64800930558153
Energy: 2.5020270131285836
Energy: 2.9164941753612705
Energy: 2.5076960687986927
Energy: 3.000758766049049
Energy: 2.507696066074306
Energy: 2.858591077185014
Energy: 2.5319927300767904
Energy: 2.756596607134368
Energy: 2.5319927300743106
Energy: 2.832082000680097
Energy: 2.5641806718583404
Energy: 2.77146880998695
Energy: 2.56418067297381
Energy: 2.795602977450501
Energy: 2.52971272596203
Energy: 2.9527552564341337
Energy: 2.5297127258322645

minimum gb energy = 2.4956420549862357 eV
minimum distance =  2.13589761478888 Angstroms
sigma value = 13


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

Energy: 3.1286114210483738
Energy: 2.7586079084399446
Energy: 2.9868239667945913
Energy: 2.7586079084399446
Energy: 3.241226027690017
Energy: 2.7772334943275023
Energy: 3.0535055124121633
Energy: 2.777233494525378
Energy: 2.968091285437911
Energy: 2.7332201073703186
Energy: 3.1315791529162595
Energy: 2.7332126390410543
Energy: 3.1249479918581047
Energy: 2.800516599554588
Energy: 3.1024132241394136
Energy: 2.8005165990291645
Energy: 2.9844205764367744
Energy: 2.7390982315611834
Energy: 3.022005159533201
Energy: 2.7390982315183456
Energy: 3.1394110305872367
Energy: 2.780499121924533
Energy: 3.082974103316098
Energy: 2.7804991222636053
Energy: 3.002303807722716
Energy: 2.7913476250064173
Energy: 3.003279734981898
Energy: 2.7913476250052596
Energy: 3.0153677077179273
Energy: 2.7932819970449723
Energy: 3.0021539006140214
Energy: 2.793281997048445
Energy: 2.934423341385579
Energy: 2.7475379385968908
Energy: 2.9802722394851293
Energy: 2.7475314923925644
Energy: 3.0122769397287144
Energy: 2.7330236296456127
Energy: 3.1304843870121646
Energy: 2.7330236296456127
Energy: 3.1084883676456596
Energy: 2.7422986673023173
Energy: 2.9577378688036524
Energy: 2.7422986673057905
Energy: 3.1000544804570964
Energy: 2.724189348222384
Energy: 2.990767766123854
Energy: 2.7241893426698107
Energy: 3.0864512560095947
Energy: 2.7650597052528836
Energy: 3.1092314384387443
Energy: 2.765059704987856
Energy: 3.0032501457167764
Energy: 2.7706156685932357
Energy: 3.248507740763003
Energy: 2.7706173323421046
Energy: 3.107507155123891
Energy: 2.720315434025654
Energy: 2.95778642928212
Energy: 2.720315434025654
Energy: 3.102036226713963
Energy: 2.750418425624404
Energy: 3.0599646538645886
Energy: 2.7504195287721562
Energy: 3.116401413478585
Energy: 2.7291239878216764
Energy: 2.9806196919306887
Energy: 2.7291239877475784
Energy: 2.9431453480309444
Energy: 2.7621099107864207
Energy: 3.1305416943182647
Energy: 2.762109910785263
Energy: 3.0016012953487223
Energy: 2.792466029813631
Energy: 3.092904641526278
Energy: 2.7924660269609567
Energy: 3.0928715324587435
Energy: 2.791652501055701
Energy: 3.001636083766262
Energy: 2.7890284586233753
Energy: 3.1305186673177148
Energy: 2.762060144125075
Energy: 2.9515458618246218
Energy: 2.7620601441262327
Energy: 2.980270943426339
Energy: 2.7292184552134464
Energy: 3.116448296920405
Energy: 2.729218455205342
Energy: 3.060824000973413
Energy: 2.751072059089025
Energy: 3.1051739256092366
Energy: 2.7499578254153296
Energy: 2.9577543339123316
Energy: 2.7203225927354855
Energy: 3.107564860923118
Energy: 2.720322592197379
Energy: 3.245844685089291
Energy: 2.7731081656899352
Energy: 3.0040975501084595
Energy: 2.7731081728314613
Energy: 3.109305260979457
Energy: 2.763282397791817
Energy: 3.086815361855051
Energy: 2.7758638205355117
Energy: 2.9904083429377875
Energy: 2.7240309472814417
Energy: 3.102125032940014
Energy: 2.724030959339023
Energy: 2.9581410459519297
Energy: 2.741829777515631
Energy: 3.1094002162954135
Energy: 2.7418374646139823
Energy: 3.1303778257452666
Energy: 2.7309529910062675
Energy: 3.019593637607892
Energy: 2.7309529910062675
Energy: 2.9799794001487676
Energy: 2.747443653204258
Energy: 2.9365248919845466
Energy: 2.747443897939066
Energy: 3.012498695543445
Energy: 2.79245011819317
Energy: 3.015342591970449
Energy: 2.7924501192196507
Energy: 3.0033999530491386
Energy: 2.7911620206866994
Energy: 3.002519603251026
Energy: 2.7911620206901726
Energy: 3.08358545330674
Energy: 2.7805376614143733
Energy: 3.1289709890184594
Energy: 2.780537661447949
Energy: 3.0204105466234497
Energy: 2.7390401266555218
Energy: 2.984107600774568
Energy: 2.739040126654364
Energy: 3.1024382081028374
Energy: 2.8024726766298054
Energy: 3.12810354610177
Energy: 2.8024726766089647

minimum gb energy = 2.720315434025654 eV
minimum distance =  2.12987350462126 Angstroms
sigma value = 37


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

Energy: 2.770467902057529
Energy: 2.291090355537325
Energy: 3.209121567399053
Energy: 2.2910903474234163
Energy: 2.4935441970155274
Energy: 2.3114611613954867
Energy: 2.7062580770273814
Energy: 2.3114611623466095
Energy: 2.5141185450182797
Energy: 2.253065702814119
Energy: 3.0297628418165785
Energy: 2.2539753794854773
Energy: 2.5499706333957493
Energy: 2.330926145505624
Energy: 2.7080073130791202
Energy: 2.330926188978243
Energy: 2.732484082497957
Energy: 2.2572058667590116
Energy: 2.5712408668262765
Energy: 2.256770383653941
Energy: 2.741777703008385
Energy: 2.305121975021269
Energy: 2.724554067284231
Energy: 2.3051219749513705
Energy: 2.5191516056602965
Energy: 2.2990972704762886
Energy: 2.557179486359526
Energy: 2.299097272957935
Energy: 2.5196100102856906
Energy: 2.317861403775594
Energy: 2.611981159496728
Energy: 2.317861403803074
Energy: 2.5215976590134748
Energy: 2.2992480918979297
Energy: 2.6140243066863835
Energy: 2.3001369740048228
Energy: 2.624962838841823
Energy: 2.2536698281605987
Energy: 2.690251051838854
Energy: 2.2536698281245626
Energy: 2.585131543932281
Energy: 2.2638439331001226
Energy: 2.526633862986227
Energy: 2.2638439314168997
Energy: 2.5962349082978675
Energy: 2.2559810590603138
Energy: 2.5265679554981317
Energy: 2.2559810598455856
Energy: 2.507283184518124
Energy: 2.258370661253632
Energy: 2.6978894881947775
Energy: 2.264871568023523
Energy: 2.4953432333436325
Energy: 2.248728026395421
Energy: 2.692198253747341
Energy: 2.2487282176605006
Energy: 2.709060290968743
Energy: 2.294655801414256
Energy: 2.6070978869206862
Energy: 2.294660379804762
Energy: 2.704883504902258
Energy: 2.3060375140985996
Energy: 2.5259042664279474
Energy: 2.3060375138417544
Energy: 2.5076312065592297
Energy: 2.252945520205198
Energy: 2.693826545887925
Energy: 2.2529455201950572
Energy: 2.552374389053929
Energy: 2.2823263966159066
Energy: 2.694004815105056
Energy: 2.282326397779689
Energy: 2.5857634111780143
Energy: 2.2594670037081954
Energy: 2.5727067524772185
Energy: 2.2594669800430673
Energy: 2.606438655162817
Energy: 2.2890546586802385
Energy: 2.577544325173981
Energy: 2.289054658711294

minimum gb energy = 2.248728026395421 eV
minimum distance =  2.14550499047948 Angstroms
sigma value = 25


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

Energy: 2.779773233789581
Energy: 2.291689215206955
Energy: 3.0328688529750965
Energy: 2.2916892152053996
Energy: 2.612657414798465
Energy: 2.309955488389891
Energy: 2.5455468203972877
Energy: 2.309955488379003
Energy: 2.4758335233326965
Energy: 2.2650498542501674
Energy: 2.7518995162018722
Energy: 2.2650498542501674
Energy: 2.659732819988079
Energy: 2.318644645069627
Energy: 2.711768905504852
Energy: 2.3186446450431846
Energy: 2.643884943892374
Energy: 2.236502597602972
Energy: 2.512238198035515
Energy: 2.236502597602972
Energy: 2.699908970115316
Energy: 2.3006988764315777
Energy: 2.598486426946065
Energy: 2.3006988764238
Energy: 2.495213366106647
Energy: 2.235930803950065
Energy: 2.628781444744957
Energy: 2.235930804548659
Energy: 2.6881365612861585
Energy: 2.273047770168251
Energy: 2.7148221680793116
Energy: 2.2730477701713614
Energy: 2.5483933187404086
Energy: 2.2681726888827907
Energy: 2.5520173315814567
Energy: 2.2681993990612286
Energy: 2.623951201245701
Energy: 2.2647652129064424
Energy: 2.5519477487147277
Energy: 2.2647652129079976
Energy: 2.5334008724369097
Energy: 2.2705417969450212
Energy: 2.5640073909053887
Energy: 2.2705417969403903
Energy: 2.634914076982393
Energy: 2.2344509196674274
Energy: 2.7071927995567004
Energy: 2.234450919673649
Energy: 2.494521082504456
Energy: 2.239881319286816
Energy: 2.6157795585360746
Energy: 2.2398813192837057
Energy: 2.7285299411772144
Energy: 2.235163586988454
Energy: 2.6104165581653986
Energy: 2.235163586988454
Energy: 2.624254519820047
Energy: 2.241168997600258
Energy: 2.514316040270499
Energy: 2.2411689975909255
Energy: 2.678246876265213
Energy: 2.232883487803755
Energy: 2.551361069836286
Energy: 2.232883487811532
Energy: 2.4724888600793076
Energy: 2.2669712040395034
Energy: 2.7022233245365817
Energy: 2.2672344363410737
Energy: 2.475521501410686
Energy: 2.311065732869737
Energy: 2.6732267833094596
Energy: 2.3110657328728483
Energy: 2.730578007442806
Energy: 2.2935014068717017
Energy: 2.5469795944049993
Energy: 2.2934727716994407
Energy: 2.7380099569671748
Energy: 2.295278662116321
Energy: 2.6046319575473578
Energy: 2.2952786621458743
Energy: 2.488364306175414
Energy: 2.2628049705204667
Energy: 2.6970720264772963
Energy: 2.2628049705189115
Energy: 2.6129399064144154
Energy: 2.309407350050679
Energy: 2.693963401382134
Energy: 2.3094073803214967
Energy: 2.620008914074427
Energy: 2.2341085103242357
Energy: 2.518252891340331
Energy: 2.2341085103273466
Energy: 2.6796034880930937
Energy: 2.2661264309245013
Energy: 2.6023409660817816
Energy: 2.2661264300709574
Energy: 2.5772308699603714
Energy: 2.2420339493095978
Energy: 2.6085320332162967
Energy: 2.2420339326660725
Energy: 2.580517115950063
Energy: 2.2724437650959315
Energy: 2.6166861662946705
Energy: 2.2724437581493304

minimum gb energy = 2.232883487803755 eV
minimum distance =  2.16386174149972 Angstroms
sigma value = 41


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

Energy: 3.413961879810546
Energy: 2.319907505322267
Energy: 2.951536458329222
Energy: 2.3197254848325395
Energy: 2.535920974048847
Energy: 2.34106954669527
Energy: 2.6772768850759143
Energy: 2.341069546700371
Energy: 2.488686816033027
Energy: 2.3016921348161477
Energy: 2.7784037495900256
Energy: 2.3016921348174226
Energy: 2.6180526753680446
Energy: 2.352711613568801
Energy: 2.631651356042918
Energy: 2.352711613568801
Energy: 3.154898503363058
Energy: 2.2735638346313385
Energy: 2.5124981711378918
Energy: 2.2735638346364393
Energy: 2.61893879687937
Energy: 2.313330421947327
Energy: 2.661969304357345
Energy: 2.3133304219460515
Energy: 2.553641600803518
Energy: 2.2575701348521084
Energy: 2.674431371527324
Energy: 2.2575701348521084
Energy: 2.7051573345482467
Energy: 2.3094288277246977
Energy: 2.6799821109161206
Energy: 2.309428827723423
Energy: 2.929493374865701
Energy: 2.2574859974319494
Energy: 2.548506246644249
Energy: 2.2574859870449795
Energy: 2.703420588253268
Energy: 2.296518807491344
Energy: 2.705678814088886
Energy: 2.296518807491344
Energy: 2.60518677000403
Energy: 2.287065960413913
Energy: 2.5999468737856946
Energy: 2.2870659604100876
Energy: 2.655294154721157
Energy: 2.275192923240749
Energy: 2.6880453805864453
Energy: 2.2751929232420243
Energy: 2.619075308513053
Energy: 2.284398488211136
Energy: 2.5895178076559326
Energy: 2.2843984881422754
Energy: 2.70941472993236
Energy: 2.2583304767625365
Energy: 2.663421144938346
Energy: 2.2583304767638115
Energy: 2.6522625648118616
Energy: 2.2623357448595285
Energy: 2.556975823674586
Energy: 2.26230303226419
Energy: 2.6464956099032286
Energy: 2.2581579799936162
Energy: 2.7110410959347213
Energy: 2.2581579799936162
Energy: 2.56064985139286
Energy: 2.262416219552207
Energy: 2.65826372746982
Energy: 2.262416219558583
Energy: 2.6105778589684516
Energy: 2.256201703340218
Energy: 2.6851694167455586
Energy: 2.256201703340218
Energy: 2.689293811154502
Energy: 2.275965992450384
Energy: 2.5101257610629597
Energy: 2.275965992450384
Energy: 2.6740187575053365
Energy: 2.3000754692429815
Energy: 2.549223831085619
Energy: 2.300075469244257
Energy: 2.4847472719872887
Energy: 2.3029241392641895
Energy: 2.7050897783477006
Energy: 2.3029273304853772
Energy: 2.562580031391858
Energy: 2.325250736376305
Energy: 2.7180740424933627
Energy: 2.325250736381406
Energy: 2.6429381984334013
Energy: 2.3215391543262354
Energy: 2.5384312959884756
Energy: 2.321539157856975
Energy: 2.700156977262722
Energy: 2.3296587094895194
Energy: 2.695604002747237
Energy: 2.3296587094805927
Energy: 2.4946556002655926
Energy: 2.2976984755625613
Energy: 2.710652567384068
Energy: 2.2976984755625613
Energy: 2.65387220194485
Energy: 2.32703843233248
Energy: 2.719391227710792
Energy: 2.327038432333755
Energy: 2.7503535402049684
Energy: 2.2727448953314418
Energy: 2.515306521763389
Energy: 2.27274489305747
Energy: 2.6924277334766655
Energy: 2.3155766033754035
Energy: 2.6247214112194057
Energy: 2.3155766033333216
Energy: 2.5549021991701046
Energy: 2.2569625623871405
Energy: 2.65969249967721
Energy: 2.2569625623692877
Energy: 2.6688774669950117
Energy: 2.284610753483445
Energy: 2.688607271375762
Energy: 2.2846107534910964
Energy: 2.6402011052000876
Energy: 2.257307288256904
Energy: 2.5496018176412534
Energy: 2.2573072890063743
Energy: 2.6540895917638854
Energy: 2.290205496914735
Energy: 2.6151921511525758
Energy: 2.290205496685315

minimum gb energy = 2.256201703340218 eV
minimum distance =  2.17177862515048 Angstroms
sigma value = 15


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

Energy: 2.8421575617208923
Energy: 2.3718217071239374
Energy: 2.920270944152544
Energy: 2.37182170709585
Energy: 2.672065907740083
Energy: 2.3915814240380318
Energy: 2.676764402754302
Energy: 2.3915814240401922
Energy: 2.5260390274024354
Energy: 2.354031754706218
Energy: 2.817636192245937
Energy: 2.354031754707298
Energy: 2.6872877482620146
Energy: 2.3829160960927167
Energy: 2.656140815685025
Energy: 2.382916096091637
Energy: 2.791412091193095
Energy: 2.332358280875542
Energy: 2.544518595706088
Energy: 2.3323582808765737
Energy: 2.6856408966027088
Energy: 2.36749501724271
Energy: 2.7030759322117026
Energy: 2.3674950172329874
Energy: 2.5752947514812625
Energy: 2.316409427747425
Energy: 2.738153242316619
Energy: 2.316409427748506
Energy: 2.681315686312403
Energy: 2.353807401130516
Energy: 2.703057509689164
Energy: 2.3538074011315966
Energy: 2.7246340288797968
Energy: 2.3083088141515358
Energy: 2.576319701673605
Energy: 2.3083088141515358
Energy: 2.697799520608987
Energy: 2.346333143199095
Energy: 2.7235484708488356
Energy: 2.3463331432012553
Energy: 2.6194361610275694
Energy: 2.3071828895288746
Energy: 2.666759263490082
Energy: 2.307182889527794
Energy: 2.736006255208577
Energy: 2.329260687733015
Energy: 2.720688196668539
Energy: 2.329260687733015
Energy: 2.664731900638017
Energy: 2.3326222156049075
Energy: 2.6075009753259506
Energy: 2.3326396734381962
Energy: 2.7111036764243535
Energy: 2.320630028416079
Energy: 2.7766034961622696
Energy: 2.320630028413918
Energy: 2.65848699489765
Energy: 2.332137569184403
Energy: 2.6191192560974965
Energy: 2.332117997615046
Energy: 2.7131565623511844
Energy: 2.320985637198335
Energy: 2.724664313720022
Energy: 2.3209856372242617
Energy: 2.6301065943786597
Energy: 2.3121314595708733
Energy: 2.6610418335957453
Energy: 2.312629984880148
Energy: 2.7167924387949225
Energy: 2.306842353729478
Energy: 2.6826711862998907
Energy: 2.306842353729478
Energy: 2.7214169305106277
Energy: 2.310710719441239
Energy: 2.583532826586381
Energy: 2.3107107194423184
Energy: 2.708753056100171
Energy: 2.318435882356464
Energy: 2.677274914497853
Energy: 2.3184358823575444
Energy: 2.5814980143268533
Energy: 2.319075706241393
Energy: 2.712005638151316
Energy: 2.3190757062846044
Energy: 2.632603311909922
Energy: 2.331277423745989
Energy: 2.694954700068575
Energy: 2.3312774237513905
Energy: 2.71998807009377
Energy: 2.3351436933154135
Energy: 2.544661142559079
Energy: 2.335143693635077
Energy: 2.7284851401659265
Energy: 2.363881183577173
Energy: 2.634195796835728
Energy: 2.3638811835782536
Energy: 2.523457560393213
Energy: 2.3566763584000805
Energy: 2.744189291021003
Energy: 2.356676360215235
Energy: 2.5666454152811484
Energy: 2.3802971989861197
Energy: 2.676978026992517
Energy: 2.3802971989861197
Energy: 2.68598878852365
Energy: 2.372829838831669
Energy: 2.5666428929509464
Energy: 2.372829838830589
Energy: 2.626565476732438
Energy: 2.3914322990840295
Energy: 2.681468698367629
Energy: 2.39143229908511
Energy: 2.532567562422205
Energy: 2.351614810739077
Energy: 2.7490631200598243
Energy: 2.351614810743398
Energy: 2.6732318606937495
Energy: 2.375674543112765
Energy: 2.692251668601024
Energy: 2.3756745431149255
Energy: 2.7195957824283647
Energy: 2.330956187782494
Energy: 2.549355106539352
Energy: 2.330956187783574
Energy: 2.7359870752064213
Energy: 2.3673579165651235
Energy: 2.676768688569131
Energy: 2.3673579165651235
Energy: 2.57573421059647
Energy: 2.3156790426639104
Energy: 2.7136866267295923
Energy: 2.3156790427351597
Energy: 2.685371925992768
Energy: 2.3440749701731334
Energy: 2.6982748162605787
Energy: 2.3440749701731334
Energy: 2.699616444835723
Energy: 2.307168239151889
Energy: 2.6149178584781008
Energy: 2.307168239151889
Energy: 2.7120503884764187
Energy: 2.34553779540818
Energy: 2.7040854064171245
Energy: 2.345537795406019
Energy: 2.6139773777978887
Energy: 2.3073910164357105
Energy: 2.6623766671791755
Energy: 2.307391016695959

minimum gb energy = 2.306842353729478 eV
minimum distance =  2.1738284673855 Angstroms
sigma value = 85


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

Energy: 2.43430890216533
Energy: 1.923837803058591
Energy: 2.3380042235424923
Energy: 1.9238503142166585
Energy: 2.153219751844351
Energy: 1.887245973769028
Energy: 2.1769569969012053
Energy: 1.8872459737474998
Energy: 2.0053748289065934
Energy: 1.908684038697173
Energy: 2.391493063652785
Energy: 1.908684039158863
Energy: 2.15826476524444
Energy: 1.881194894513429
Energy: 2.176918236122726
Energy: 1.8811948945153028
Energy: 2.3489893911165685
Energy: 1.8659008007762294
Energy: 2.0279448114583194
Energy: 1.8659008007752926
Energy: 2.1551893743274206
Energy: 1.865955569103419
Energy: 2.1714490930301165
Energy: 1.865955569102482
Energy: 2.0605401324597232
Energy: 1.8556655320417315
Energy: 2.3111746759355825
Energy: 1.8556655320239512
Energy: 2.1699873913798817
Energy: 1.847451690995132
Energy: 2.1703906652604594
Energy: 1.8474516909895107
Energy: 2.2625894015051933
Energy: 1.827948119914013
Energy: 2.101483418687511
Energy: 1.8279481199149499
Energy: 2.167575445749449
Energy: 1.8454947251696536
Energy: 2.1756723222942633
Energy: 1.8454947251265765
Energy: 2.0896522059358116
Energy: 1.8279464216467132
Energy: 2.241890665896382
Energy: 1.8279464414903681
Energy: 2.21453588869632
Energy: 1.8440821484351793
Energy: 2.191521338864416
Energy: 1.8440821484342425
Energy: 2.187469955112321
Energy: 1.8463812252805587
Energy: 2.136961567319721
Energy: 1.846381224266339
Energy: 2.211821853453384
Energy: 1.8371887154137008
Energy: 2.2332738068105424
Energy: 1.837188715412764
Energy: 2.1242148306234676
Energy: 1.845287053536705
Energy: 2.183869421694548
Energy: 1.8452870536471981
Energy: 2.2157441784628387
Energy: 1.831264738372799
Energy: 2.2035077482020307
Energy: 1.8312647382819598
Energy: 2.1298842596076186
Energy: 1.8461847968326424
Energy: 2.1611598748808363
Energy: 1.8461827989372728
Energy: 2.213738220263303
Energy: 1.831537206053977
Energy: 2.2114921746683365
Energy: 1.8315372060549142
Energy: 2.1641468162025164
Energy: 1.8465529171623165
Energy: 2.1439090879261022
Energy: 1.8465529172831374
Energy: 2.1797602864197656
Energy: 1.8140040898159973
Energy: 2.200611489673566
Energy: 1.8140040898150604
Energy: 2.097436654381144
Energy: 1.8322567472214104
Energy: 2.197252049548292
Energy: 1.8322560711716407
Energy: 2.1853431492742943
Energy: 1.8194618326978056
Energy: 2.2010584432041087
Energy: 1.8194618326978056
Energy: 2.214101772577447
Energy: 1.8302384775590486
Energy: 2.1019134041445167
Energy: 1.8302384774157632
Energy: 2.188032948439064
Energy: 2.003916388973576
Energy: 2.1563251220186395
Energy: 2.0039163889754494
Energy: 2.066139877336185
Energy: 1.8577548236698298
Energy: 2.2087975534600717
Energy: 1.857754823667956
Energy: 2.168301734859228
Energy: 1.8427864598668668
Energy: 2.1662500988530837
Energy: 1.8427864598659298
Energy: 2.238550194695029
Energy: 1.8678646158975774
Energy: 2.0283346303286605
Energy: 1.8679498587599672
Energy: 2.1714660179503444
Energy: 1.8633979796299454
Energy: 2.0964038190100105
Energy: 1.863397979632756
Energy: 2.0035045586186015
Energy: 1.91309610430593
Energy: 2.1973672404426345
Energy: 1.91309610430593
Energy: 2.1254097173409274
Energy: 1.8889980120423355
Energy: 2.1526474641521514
Energy: 1.8889980120395247
Energy: 2.224838372067942
Energy: 1.9119069851739174
Energy: 2.0477696610498746
Energy: 1.9119069853359414
Energy: 2.16963425718959
Energy: 1.890013768905427
Energy: 2.1446262049077585
Energy: 1.890013768906364
Energy: 2.0106658184813524
Energy: 1.9057834858924343
Energy: 2.196997667337038
Energy: 1.9057834858905607
Energy: 2.1638696613118147
Energy: 1.8779774560856328
Energy: 2.153001630953372
Energy: 1.8779774560818852
Energy: 2.205785711470223
Energy: 1.8694024455613607
Energy: 2.031614081397761
Energy: 1.8691862371815555
Energy: 2.1756304034631397
Energy: 1.8618994908938462
Energy: 2.160655017789677
Energy: 1.8618994908985305
Energy: 2.0604906800345004
Energy: 1.8561630652475085
Energy: 2.208802027705005
Energy: 1.8561630652475085
Energy: 2.1673548887440823
Energy: 1.8496811658838652
Energy: 2.1592129135575826
Energy: 1.8496811658848022
Energy: 2.21953842257202
Energy: 1.8260097290896435
Energy: 2.098603151714111
Energy: 1.8260097293799622
Energy: 2.1880259347689446
Energy: 1.8396230085501362
Energy: 2.178897526984867
Energy: 1.839623008553884
Energy: 2.0884841820107716
Energy: 1.8277268729574028
Energy: 2.196484722562461
Energy: 1.8277272438480603
Energy: 2.202638293053157
Energy: 1.8439272568192029
Energy: 2.204712509136018
Energy: 1.843927257092657
Energy: 2.1661947058857094
Energy: 1.8143077434536878
Energy: 2.1317989483585045
Energy: 1.8143077434546249

minimum gb energy = 1.8140040898150604 eV
minimum distance =  2.17633896408829 Angstroms
sigma value = 113


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

Energy: 0.9264152993295349
Energy: 0.9389740574493695
Energy: 5.916415568899378
Energy: 0.9389672607939288
Energy: 0.9376500228592974
Energy: 2.018417942991019
Energy: 0.937650022852255
Energy: 2.0184179430043834
Energy: 9.265933125300466
Energy: 0.9389745387836226
Energy: 0.9264152993647475
Energy: 0.9389746341604424
Energy: 0.9376500228818255
Energy: 2.0184179429572464
Energy: 0.9376500229022329
Energy: 2.0184179429058284
Energy: 0.9264152993232126
Energy: 0.9389672611501366
Energy: 5.916414274732955
Energy: 0.9389672608347435
Energy: 0.9376500228642192
Energy: 2.0184179429882176
Energy: 0.9376500228923894
Energy: 2.018417942983296

minimum gb energy = 0.9264152993232126 eV
minimum distance =  2.37260227988776 Angstroms
sigma value = 1