Model name: model_name=LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Mo
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=3.390116661787033
cohesive_energy=35.62344262805812
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.07837329393017263
Energy: 0.07922340492192904
Energy: -12.64372511775053
Energy: 0.07922340492192904
Energy: 0.07922340492192904
Energy: 0.0794167816712928
Energy: -1.9800801657831282
Energy: 0.0794167816712928
Energy: -12.643725243013959
Energy: -1.9800801657831282
Energy: -1.982979578657658
Energy: -1.9800801657831282
Energy: 0.07922340492192904
Energy: 0.0794167816712928
Energy: -1.9800801657831282
Energy: 0.0794167816712928

minimum gb energy = -12.643725243013959 eV
minimum distance =  2.93488518911852 Angstroms
sigma value = 1


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

Energy: -32.20546393707297
Energy: -28.926591475000727
Energy: -11.83515897544408
Energy: -28.69787014697846
Energy: -28.738771534652003
Energy: -24.89987279480657
Energy: -40.24420077885547
Energy: -24.923126003476007
Energy: -24.228540531865843
Energy: -31.59907601172073
Energy: -43.44721138223203
Energy: -30.94822940322065
Energy: -23.643872615828897
Energy: -32.50873114633398
Energy: -33.30955239093814
Energy: -36.016237088970755
Energy: -33.31442827579269
Energy: -34.887882472894375
Energy: -21.220800996321696
Energy: -35.72086397778044
Energy: -22.603094142863235
Energy: -34.94095985399458
Energy: -26.45995201266432
Energy: -37.23483605123944
Energy: -32.92259839634568
Energy: -30.434338679857017
Energy: -31.375879909210777
Energy: -26.694298012741296
Energy: -58.67225740496021
Energy: -33.9846224370924
Energy: -24.076838579037368
Energy: -33.52630547078184
Energy: -37.99888902256439
Energy: -37.62623063105409
Energy: -29.118660836143675
Energy: -32.3884363193096
Energy: -20.608854691140287
Energy: -21.55959199024082
Energy: -26.409316415905796
Energy: -21.705402846200524
Energy: -33.34145957119728
Energy: -29.693950696139712
Energy: -25.830634943652896
Energy: -29.78254086838581
Energy: -42.4085643012225
Energy: -46.07121051803828
Energy: -20.155873472874323
Energy: -46.045744226769024
Energy: -19.840461713214108
Energy: -30.03808820051034
Energy: -23.027478352605048
Energy: -26.32640781969728
Energy: -33.68849935579482
Energy: -35.404006816682944
Energy: -22.58617169800439
Energy: -36.72607136921676
Energy: -47.519234712882856
Energy: -33.79873583318506
Energy: -27.319145140170182
Energy: -33.65937991888269
Energy: -46.57000435982119
Energy: -27.728607607541985
Energy: -28.473060585242884
Energy: -27.910038453013158
Energy: -31.11205956112395
Energy: -35.0686548711791
Energy: -21.97459708707304
Energy: -33.89657639737499
Energy: -22.993221765925764
Energy: -32.10763965557161
Energy: -22.052745587303576
Energy: -33.07910587322789
Energy: -42.962400330782756
Energy: -46.96469718572436
Energy: -13.156017816826763
Energy: -47.08600396929645
Energy: -29.113845924682973
Energy: -26.292477977844367
Energy: -26.08453323111206
Energy: -30.90763025839294
Energy: -16.4781768634793
Energy: -32.9740790067832
Energy: -26.14503892018706
Energy: -29.748128749160145
Energy: -33.17591604345779
Energy: -28.32323225006446
Energy: -29.72956723159248
Energy: -28.13877538004927
Energy: -37.12337010645657
Energy: -35.19244221670058
Energy: -29.542427502578565
Energy: -34.504779184254
Energy: -31.85091160882655
Energy: -27.925876381545393
Energy: -45.457840212704596
Energy: -28.808959513088016
Energy: -22.461697347660404
Energy: -38.39452927850552
Energy: -26.608573330072904
Energy: -36.45959957042877
Energy: -33.4403432926694
Energy: -30.20199568609773
Energy: -21.289921570657985
Energy: -33.083781933959536
Energy: -21.805923208170015
Energy: -33.83615347228781
Energy: -35.807423311812116
Energy: -33.56522025741657
Energy: -23.273090355250236
Energy: -29.115141212306
Energy: -36.90193610754624
Energy: -35.05504960528739
Energy: -28.699957951852156
Energy: -25.234282704271283
Energy: -30.284895164595554
Energy: -25.823015755923784
Energy: -35.11650222847139
Energy: -27.2955233816926
Energy: -28.884185743517353
Energy: -29.303197385985406
Energy: -22.51105408212387
Energy: -29.803503844802705
Energy: -24.429869176593254
Energy: -27.564409125921987
Energy: -23.55307772419447
Energy: -28.672949090564593
Energy: -42.722387416436746
Energy: -31.630941840729704
Energy: -23.710906650584718
Energy: -36.894060298732015
Energy: -28.761834941000092
Energy: -36.221584212713054

minimum gb energy = -58.67225740496021 eV
minimum distance =  2.83361612187764 Angstroms
sigma value = 1


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

Energy: -8.863312448512282
Energy: -21.437583453438798
Energy: -24.510511322903383
Energy: -17.896988288226424
Energy: -20.562271954429203
Energy: -24.687276411980182
Energy: -40.19530740015329
Energy: -22.115001220090672
Energy: -18.274350911149337
Energy: -39.65609945439616
Energy: -39.15423294757986
Energy: -39.28472923458885
Energy: -27.177071652550904
Energy: -29.47801253401116
Energy: -27.51382903419118
Energy: -26.80199521318391
Energy: -32.93881604354037
Energy: -28.5388389652355
Energy: -14.504854751823826
Energy: -29.241583624648083
Energy: -16.983153197004537
Energy: -21.616532670773246
Energy: -48.82623780939731
Energy: -23.320547150382964
Energy: -30.22422411033005
Energy: -25.872295343290773
Energy: -48.84244111381404
Energy: -26.84794860971677
Energy: -48.50149952997413
Energy: -37.21197890596207
Energy: -13.888159057034184
Energy: -38.90893498047887
Energy: -24.199940742202386
Energy: -24.645749312602796
Energy: -16.663645982938554
Energy: -27.271697941686092
Energy: -28.843724500189232
Energy: -54.44858801033523
Energy: -54.39461765656345
Energy: -52.7549352040858
Energy: -40.052655976975494
Energy: -27.793125928326234
Energy: -17.222372596236806
Energy: -27.49084823494125
Energy: -39.64245042864704
Energy: -26.045431469225317
Energy: -15.745803044082857
Energy: -28.48887342153047
Energy: -38.16620704340113
Energy: -26.791279598526884
Energy: -23.885614340121943
Energy: -24.368553304590996
Energy: -38.025361276312644
Energy: -26.752673742488383
Energy: -22.46817411568052
Energy: -26.505151984629066
Energy: -39.48347974762791
Energy: -27.970184773234188
Energy: -16.544155314395027
Energy: -25.319498163836972
Energy: -39.28108482399627
Energy: -27.414678411704323
Energy: -15.927281432805554
Energy: -28.15207833776455
Energy: -29.751910956988514
Energy: -53.557000181493876
Energy: -52.61102711129686
Energy: -55.88584495196328
Energy: -27.14971775162783
Energy: -26.913044694542563
Energy: -17.27780857607714
Energy: -26.56329198565206
Energy: -48.2685331331019
Energy: -48.065689993286156
Energy: -14.232885184195334
Energy: -47.26593414930004
Energy: -25.152220360708895
Energy: -28.550969003699592
Energy: -46.971747436230494
Energy: -27.265338587775414
Energy: -18.30819289129758
Energy: -22.731376331158174
Energy: -49.238054402511516
Energy: -20.935769755079125
Energy: -27.90405867610119
Energy: -28.767899588139862
Energy: -18.9954238223888
Energy: -24.60890264240151
Energy: -28.2185833397157
Energy: -28.454195247095114
Energy: -27.830298724651477
Energy: -27.172620599315696
Energy: -17.081267374284398
Energy: -39.63155178681643
Energy: -38.5822164017492
Energy: -39.42283890266429
Energy: -22.660462906676077
Energy: -23.764425879838566
Energy: -38.8025654521235
Energy: -26.848551401935314
Energy: -10.003021937486771
Energy: -17.61265766988283
Energy: -25.182008377973407
Energy: -18.34439313727049
Energy: -23.948517849665677
Energy: -24.187747253477077
Energy: -40.75040354933649
Energy: -20.734123409440727
Energy: -17.065673891778797
Energy: -39.56261465112146
Energy: -39.81234439319013
Energy: -39.63981876042014
Energy: -27.427470225420667
Energy: -25.71966241050862
Energy: -25.649162796671728
Energy: -24.22235121849937

minimum gb energy = -55.88584495196328 eV
minimum distance =  2.83758778908647 Angstroms
sigma value = 25


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

Energy: -23.363036467288282
Energy: -19.062808056590338
Energy: -10.29371849216392
Energy: -19.227532144015193
Energy: -17.4852555906857
Energy: -25.44534071414129
Energy: -40.07535812067945
Energy: -24.78700408560571
Energy: -23.487500968584232
Energy: -38.129898219183495
Energy: -37.5719883060112
Energy: -37.16647715217724
Energy: -17.89303612516246
Energy: -17.983773851854853
Energy: -23.378691615334404
Energy: -18.259531908440657
Energy: -36.923454513967286
Energy: -21.52334270505287
Energy: -22.29909165090772
Energy: -20.975317988563667
Energy: -16.02581164211638
Energy: -30.59915178781182
Energy: -29.91046030012532
Energy: -28.670851351246387
Energy: -25.043270853957573
Energy: -16.878118776845497
Energy: -28.56460831050826
Energy: -19.376218112147317
Energy: -27.56303021334222
Energy: -34.24476975165745
Energy: -19.01956814272838
Energy: -34.95591791361704
Energy: -33.587892957300745
Energy: -19.3325815553649
Energy: -18.5225059502301
Energy: -23.597117625304197
Energy: -41.409700569231454
Energy: -16.56018138605644
Energy: -19.58057451460741
Energy: -21.08698740592844
Energy: -41.55251346899751
Energy: -21.887676829679222
Energy: -19.668584823626897
Energy: -22.03887287778814
Energy: -37.51264714000414
Energy: -35.235763981044116
Energy: -15.491837714344651
Energy: -36.055814836502456
Energy: -27.23391350350344
Energy: -21.88174594354667
Energy: -19.82607278734081
Energy: -23.44703469830986
Energy: -32.42732072019898
Energy: -18.3699067355668
Energy: -14.172150241713398
Energy: -19.249807509647276
Energy: -33.66814345046328
Energy: -35.20494729734235
Energy: -15.428641989205952
Energy: -33.69275277668738
Energy: -30.24480527327466
Energy: -26.886079203604837
Energy: -22.027949442424195
Energy: -27.317104126614744
Energy: -11.4653966802459
Energy: -31.01869113041521
Energy: -31.151924521286293
Energy: -32.233088164235475
Energy: -18.837415922789067
Energy: -26.95353900435619
Energy: -18.69505484031331
Energy: -25.38127611795685
Energy: -13.66038469197911
Energy: -21.408750607292525
Energy: -19.695841651252113
Energy: -20.145051647846348
Energy: -20.412233957836555
Energy: -25.240174280771583
Energy: -37.59994456396003
Energy: -24.916558852910747
Energy: -16.79134561188104
Energy: -26.12317172349531
Energy: -33.3802611577296
Energy: -32.314485337101345
Energy: -18.731825792999715
Energy: -19.38939277332993
Energy: -41.33802029247842
Energy: -18.08304691278048
Energy: -14.986979188268526
Energy: -21.028382629618424
Energy: -31.765100854717833
Energy: -21.89265171662947
Energy: -15.260565553844286
Energy: -34.205505240459246
Energy: -39.87134285539767
Energy: -34.32335754456556
Energy: -18.319048130259038
Energy: -26.37055103888504
Energy: -33.4392783279578
Energy: -23.903518972154668

minimum gb energy = -41.55251346899751 eV
minimum distance =  2.8016486480962 Angstroms
sigma value = 9


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

Energy: -25.528119886439953
Energy: -25.57822860977982
Energy: 2.691286228939302
Energy: -25.64534133755013
Energy: -20.71404751673379
Energy: -29.266225667106507
Energy: -29.306585152488143
Energy: -29.27810129451305
Energy: -21.17639718620502
Energy: -18.46556558110771
Energy: -18.737026201431636
Energy: -19.057678302043154
Energy: -29.252649991655133
Energy: -28.876744126803423
Energy: -29.30932873125093
Energy: -29.427242382164497
Energy: -29.155834659090768
Energy: -29.33474909799782
Energy: -19.748775779165026
Energy: -29.50110831317497
Energy: -11.674993355716843
Energy: -29.311871392602647
Energy: -29.42747460445122
Energy: -29.30402295705935
Energy: -29.434956454199664
Energy: -29.298915908837948
Energy: -29.46581386883736
Energy: -29.296067760492193
Energy: -29.18624175558349
Energy: -29.284570970679066
Energy: -24.686906559271232
Energy: -29.534360872081614
Energy: -13.340529063108423
Energy: -29.47309615138221
Energy: -25.422713206013142
Energy: -29.243546188131447
Energy: -13.826639108967662
Energy: -25.56984115532876
Energy: -25.640970668344558
Energy: -25.37030149760539
Energy: -29.321075763643684
Energy: -28.118194261344637
Energy: -24.425870581091623
Energy: -28.373842503621482
Energy: -18.697085668972097
Energy: -19.983641475838322
Energy: -29.472499137049848
Energy: -21.17073166445133
Energy: -17.442575582318664
Energy: -29.314747055259083
Energy: -29.51140050118325
Energy: -29.47809028861455
Energy: -29.18740307395631
Energy: -24.199927728132494
Energy: -29.311456744124285
Energy: -24.631441563642145
Energy: -29.253259224495757
Energy: -29.477232350257065
Energy: -19.600245927695646
Energy: -29.464086648763953
Energy: -29.00919060957374
Energy: -20.425973648009144
Energy: -19.443353278977245
Energy: -20.33598428593921
Energy: -24.996925465575924
Energy: -28.539034358971
Energy: -29.473101286843907
Energy: -28.504764749243233
Energy: -25.07240185172857
Energy: -25.530283966615396
Energy: -14.152620420866965
Energy: -25.606556530419592
Energy: -25.40210924426101
Energy: -29.20712304808998
Energy: -13.581516759840516
Energy: -29.14810985150051
Energy: -24.952023213168374
Energy: -29.096697204323533
Energy: -29.57546247949136
Energy: -29.501557649551735
Energy: -29.372771097552686
Energy: -29.464109673696075
Energy: -29.2619669763088
Energy: -29.210864529085175

minimum gb energy = -29.57546247949136 eV
minimum distance =  2.79837312915851 Angstroms
sigma value = 25


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

Energy: -12.189624769937792
Energy: -12.499993715968957
Energy: -2.22199599845554
Energy: -13.681199736241544
Energy: -18.182801815189325
Energy: -7.709813765681259
Energy: -20.31311210804849
Energy: -7.825805969979885
Energy: -13.555277852778813
Energy: -30.182705048356244
Energy: -18.533643188035896
Energy: -22.05070526708303
Energy: -19.563786418184105
Energy: -37.53486674084657
Energy: -21.3648731919754
Energy: -37.337453416964685
Energy: -15.810550051698282
Energy: -23.298115376212913
Energy: -14.95813537046812
Energy: -24.024667660980242
Energy: -18.861288090826193
Energy: -16.939190734500272
Energy: -7.506438224973454
Energy: -17.085881518140052
Energy: -20.665407933873684
Energy: -22.514080069736533
Energy: -7.562414531697928
Energy: -22.192382827274994
Energy: -23.49740420089875
Energy: -41.017903963434975
Energy: -13.713837874118882
Energy: -40.7610227260264
Energy: -17.635378566922814
Energy: -16.20980568605056
Energy: -7.2648238364925675
Energy: -14.083934521587862
Energy: -11.666993332083532
Energy: -13.978657497809547
Energy: -7.172468626873956
Energy: -16.213230003767684
Energy: -19.90893408686085
Energy: -38.96588250182916
Energy: -11.537040460959211
Energy: -38.749262809750626
Energy: -2.7449912617083276
Energy: -15.275497404149968
Energy: -20.002271077605904
Energy: -16.345819622839304
Energy: -18.529961194641448
Energy: -21.030293463130302
Energy: -19.90099811506969
Energy: -22.425113832618425
Energy: -14.907324869501814
Energy: -14.924892716975926
Energy: -12.490320467695412
Energy: -14.839916730181374
Energy: -10.431342382303972
Energy: -9.719542447245825
Energy: -11.565512641104156
Energy: -8.739498465880445
Energy: -19.101615725670925
Energy: -31.406868054912643
Energy: -20.98040785986332
Energy: -29.830603584642073
Energy: -20.81147104293739
Energy: -15.840309351224043
Energy: -17.403902775512492
Energy: -15.565661082187102

minimum gb energy = -41.017903963434975 eV
minimum distance =  2.81200615903109 Angstroms
sigma value = 17


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

Energy: -7.301215947626806
Energy: -17.747861318729814
Energy: -0.011795881760597102
Energy: -16.447500722120264
Energy: -20.284376403410832
Energy: -19.35231863219491
Energy: -22.1460089598212
Energy: -17.665699653162953
Energy: -13.121288772758316
Energy: -18.448691273558797
Energy: -20.119438603892792
Energy: -16.784736001226072
Energy: -11.586598831949523
Energy: -22.32112278053823
Energy: -17.406692819953268
Energy: -18.29130143212351
Energy: -20.9618682178734
Energy: -20.39412543054333
Energy: -19.722856409522514
Energy: -15.495583941006217
Energy: -8.932244500179255
Energy: -18.78580001859189
Energy: -17.256973970537857
Energy: -20.740526112847355
Energy: -13.793334487879966
Energy: -11.496870409282204
Energy: -17.97167252980114
Energy: -12.227297941045498
Energy: -20.171651620277
Energy: -23.196098545443007
Energy: -5.787023377468289
Energy: -19.980385344011292
Energy: -19.400700656661023
Energy: -21.2755062912158
Energy: -19.45749080582229
Energy: -20.93305986291493
Energy: -15.545856574870346
Energy: -22.878883802859033
Energy: -20.825541260329846
Energy: -21.749195805322103
Energy: -19.74834507280209
Energy: -25.66620414797236
Energy: -14.346013356413897
Energy: -23.848436540521575
Energy: -20.981892136729424
Energy: -23.124263732894796
Energy: -20.72268313909116
Energy: -22.93067308586566
Energy: -18.90857960810098
Energy: -19.92753304702565
Energy: -15.962950549950564
Energy: -18.165231618539316
Energy: -17.498439802861512
Energy: -24.83590452871743
Energy: -18.2457110240721
Energy: -25.071426440650782
Energy: -19.688829024754245
Energy: -18.498928434757467
Energy: -13.536938547549774
Energy: -15.971510707210797
Energy: -10.260001463114044
Energy: -24.64343091931608
Energy: -20.475472934940147
Energy: -22.396767395574194
Energy: -15.747331035430348
Energy: -16.08261949317249
Energy: -18.255211494083166
Energy: -17.7815925949681
Energy: -17.545410203461714
Energy: -16.507440257820473
Energy: -20.312352925894725
Energy: -19.096405657902018
Energy: -18.1357354756227
Energy: -18.012863052358135
Energy: -19.038023911504876
Energy: -15.34334548858887
Energy: -10.049352043745813
Energy: -16.69835116504682
Energy: -19.466458718472825
Energy: -13.742534072926327
Energy: -18.9750148144051
Energy: -18.18020255582701
Energy: -11.617195778353363
Energy: -17.923778263186627
Energy: -16.58490788257859
Energy: -17.442697580919038
Energy: -16.51405137333711
Energy: -18.43606570748393
Energy: -12.293988731365422
Energy: -21.565361209418523
Energy: -11.106727497861007
Energy: -20.599925995187373
Energy: -22.807855767536086
Energy: -15.979094903782837
Energy: -11.11888403853884
Energy: -16.161136968089544
Energy: -21.533971609906352
Energy: -17.61165598742806
Energy: -13.710074425796094
Energy: -15.822107153126279
Energy: -18.03534725360085
Energy: -17.365642014487236
Energy: -13.514091577010207
Energy: -20.415555208356267
Energy: -13.617374026678645
Energy: -21.23178218622859
Energy: -10.941131526255331
Energy: -20.512126491660734
Energy: -15.207662459100513
Energy: -12.278501398369938
Energy: -8.850110709339338
Energy: -13.875360665585978
Energy: -12.49582182345314
Energy: -16.7895811677646
Energy: -21.09324647235778
Energy: -14.83537275345524
Energy: -14.72532952925448
Energy: -15.976666257270994
Energy: -21.81233050122168
Energy: -15.828190732080243

minimum gb energy = -25.66620414797236 eV
minimum distance =  2.81813856853679 Angstroms
sigma value = 53


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

Energy: 2.3216533442086127
Energy: 2.832213177551385
Energy: 16.05894086450791
Energy: 2.832096292929157
Energy: -17.55369772264379
Energy: -15.845352367896224
Energy: -16.787666968496474
Energy: -16.182583284758792
Energy: -17.412923583761977
Energy: -16.383404087779144
Energy: -17.9192386830556
Energy: -17.029222124937785
Energy: -17.45324572234707
Energy: -16.6246315046298
Energy: -17.761890472156725
Energy: -18.003758794709356
Energy: -17.19939293103003
Energy: -16.3078318204092
Energy: -17.600458043330253
Energy: -16.37813101794115
Energy: 16.058941027400863
Energy: 2.832088761724366
Energy: 2.321648099355291
Energy: 2.8320496651501683
Energy: -18.61588668276309
Energy: -16.05778792858014
Energy: -17.49812219710191
Energy: -16.73852563307928
Energy: -17.277687177968495
Energy: -17.575821830688017
Energy: -17.58362343409951
Energy: -17.311406294294926
Energy: -17.13760486970735
Energy: -17.651976138557732
Energy: -17.896121566795237
Energy: -17.383543829021306
Energy: -17.8199949071199
Energy: -16.80227336272427
Energy: -17.35105676326241
Energy: -16.31637844271747
Energy: 2.3216589610173783
Energy: 2.832170466404954
Energy: 16.05894105481451
Energy: 2.832137347472217
Energy: -17.09498483456053
Energy: -16.68436372510438
Energy: -17.337794848465364
Energy: -15.881935241126413
Energy: -17.25027735639715
Energy: -17.614049661920465
Energy: -18.21241150955138
Energy: -17.777066624427

minimum gb energy = -18.61588668276309 eV
minimum distance =  2.80693278640336 Angstroms
sigma value = 9


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

Energy: -16.060676993823648
Energy: -26.23232913364186
Energy: -3.8081429921301515
Energy: -26.762689843584585
Energy: -24.754759200155746
Energy: -24.212439522330573
Energy: -22.4164736713599
Energy: -25.608247602977006
Energy: -16.771430875521105
Energy: -17.940905566831812
Energy: -17.51026646864699
Energy: -18.88392261483909
Energy: -13.688671058019686
Energy: -12.159553853074783
Energy: -19.22354353834216
Energy: -12.159707881814294
Energy: -15.533298355958038
Energy: -25.47917116877586
Energy: -20.340531776457507
Energy: -28.425774806607265
Energy: -12.530296521601553
Energy: -21.584012216227688
Energy: -16.31353278892258
Energy: -21.387398984509545
Energy: -18.962123742368757
Energy: -21.713519213846183
Energy: -18.765229959987217
Energy: -21.776868683346876
Energy: -12.776923338961263
Energy: -19.205059108491
Energy: -16.56183565282472
Energy: -24.593327569862215
Energy: -19.63013505346849
Energy: -19.37177596723036
Energy: -15.355189207972373
Energy: -18.91303296492515
Energy: -19.008751348183203
Energy: -20.099390130787523
Energy: -13.861530171839261
Energy: -19.77692305153817
Energy: -15.591999826557359
Energy: -20.21253474598178
Energy: -16.242671044827006
Energy: -20.214220119509115
Energy: -20.023408522513268
Energy: -23.28219747483379
Energy: -19.342977251630323
Energy: -23.242007781927224
Energy: -12.73982033121408
Energy: -18.878277678049617
Energy: -13.535182082106957
Energy: -19.73443254285067
Energy: -13.773210086623807
Energy: -14.788221074143403
Energy: -17.92656428787634
Energy: -14.788220986631307
Energy: -15.725265703766091
Energy: -19.93992771518066
Energy: -16.994184360653414
Energy: -22.313467388156493
Energy: -11.998581147032171
Energy: -20.78652459112156
Energy: -15.79715247305064
Energy: -22.564539952763983
Energy: -21.494701709650325
Energy: -23.865339027583303
Energy: -14.870138221423518
Energy: -24.133454737781964
Energy: -17.686621069267865
Energy: -23.895517947709013
Energy: -16.360983696921913
Energy: -22.079432553728854
Energy: -17.953589244988162
Energy: -14.963892411634875
Energy: -16.33084298455693
Energy: -14.954712754061639
Energy: -20.97564403358272
Energy: -24.297255537893268
Energy: -14.432717376983637
Energy: -24.19447895196344
Energy: -15.704045364196668
Energy: -22.48911628499957
Energy: -18.43883882971777
Energy: -19.48983555700492
Energy: -20.46605253020301
Energy: -24.742917085077536
Energy: -19.087534070134694
Energy: -23.727296497053885
Energy: -13.49715460409381
Energy: -26.48238004986136
Energy: -23.16808474510502
Energy: -26.926570052578864
Energy: -15.049664236803642
Energy: -18.519782695421327
Energy: -23.919862603846713
Energy: -18.093529646893284
Energy: -17.67669880558073
Energy: -20.208887225752168
Energy: -22.939353024629533
Energy: -21.08033786742578
Energy: -19.979218924856433
Energy: -17.640326890330364
Energy: -18.644930118301996
Energy: -13.982809497238872
Energy: -23.871672295152482
Energy: -29.314149794246937
Energy: -16.21686253603969
Energy: -29.127819001331126
Energy: -22.30582530213248
Energy: -30.320748471316314
Energy: -17.580324780687757
Energy: -27.881530136693033
Energy: -21.524381225538853
Energy: -19.679425214167722
Energy: -16.24579053889793
Energy: -16.33036033200425
Energy: -15.474879281536355
Energy: -21.134353807216996
Energy: -22.208880808278714
Energy: -23.006186293524898
Energy: -18.487333585119586
Energy: -19.493944473648114
Energy: -14.506077061641165
Energy: -16.972383376623448
Energy: -14.241905565894026
Energy: -24.31567584664263
Energy: -19.27637015317821
Energy: -24.58190012676415
Energy: -15.409803414960002
Energy: -24.48120153584569
Energy: -20.223451865557617
Energy: -21.379954020058836
Energy: -16.67256755625582
Energy: -18.0655726383548
Energy: -12.808101997776797
Energy: -19.38754660950947
Energy: -16.32500434723985
Energy: -23.525296688493743
Energy: -13.805731937684161
Energy: -23.185752547101565

minimum gb energy = -30.320748471316314 eV
minimum distance =  2.79803370913539 Angstroms
sigma value = 73


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

Energy: -4.996289263245506
Energy: -8.258664365949773
Energy: 6.78588991535806
Energy: -2.9746348597490644
Energy: -14.27239094834339
Energy: -16.572163334052824
Energy: -13.334163161542309
Energy: -15.301389445967246
Energy: -4.838683283634657
Energy: -5.805043844166759
Energy: -3.7155155509197515
Energy: -9.115881552931924
Energy: -4.626227243608665
Energy: -6.5618426284715055
Energy: -9.029633728140867
Energy: -8.00540347932753
Energy: -3.1072665725130277
Energy: -17.056634353890196
Energy: -8.657120020737123
Energy: -19.128811737523826
Energy: -3.532193589433105
Energy: -8.864591906928824
Energy: -10.349300764090827
Energy: -8.397757449947235
Energy: -17.740245203207277
Energy: -17.40822976464138
Energy: -12.282636717876297
Energy: -17.561936858475654
Energy: -7.768188359068066
Energy: -9.60216576460391
Energy: -4.1056933055589075
Energy: -10.791657046538466
Energy: -5.850462703063327
Energy: -8.566934870568195
Energy: -4.126617482409597
Energy: -8.672537950720542
Energy: -8.870943569811594
Energy: -6.987180507136583
Energy: -3.1613221670940166
Energy: -10.12326127055054
Energy: -8.327490510981162
Energy: -8.579046571283202
Energy: -4.000406709867139
Energy: -9.176318066614943
Energy: -7.148819668505158
Energy: -10.55982380000988
Energy: -9.360542359966812
Energy: -11.049263356825515
Energy: -3.9245841285498275
Energy: -9.192843050862775
Energy: -8.814263187713378
Energy: -12.12972830923962
Energy: -10.108016628428686
Energy: -9.052126321836143
Energy: -5.459304688569992
Energy: -7.775525775673152
Energy: -4.001804278451008
Energy: -9.711908243901533
Energy: -6.786993591468308
Energy: -9.153361310744437
Energy: -1.499406456480906
Energy: -8.109356863959494
Energy: -11.799794359462204
Energy: -8.56802772748233
Energy: -11.836803008145855
Energy: -16.568070128002393
Energy: -3.8409646653656013
Energy: -16.939024168124085
Energy: -10.412265638310977
Energy: -12.35824369677998
Energy: -7.446091463878353
Energy: -12.748568200343527
Energy: -7.146520434709417
Energy: -7.587389663126856
Energy: -6.448055014157915
Energy: -6.838785478221777
Energy: -6.730663563851738
Energy: -9.34476250848803
Energy: -7.753601825638711
Energy: -8.85012719436773
Energy: -5.086495804697517
Energy: -2.447877843294169
Energy: -5.092572143441006
Energy: -2.657941154083909
Energy: -5.962851833910092
Energy: -9.508673311730883
Energy: -10.087739498771784
Energy: -12.261485222470734

minimum gb energy = -19.128811737523826 eV
minimum distance =  2.7696414143629 Angstroms
sigma value = 7


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

Energy: -2.73915412054257
Energy: -17.99217836017598
Energy: 1.2445379214168564
Energy: -17.606921347461068
Energy: -32.917576676169496
Energy: -18.485264435834335
Energy: -13.7505561999278
Energy: -16.98155275086804
Energy: -16.308854573319408
Energy: -4.921571977817117
Energy: -2.905771386447581
Energy: -4.921571740182542
Energy: -18.875732048921385
Energy: -21.892267807189317
Energy: -9.36778833449662
Energy: -22.135677595032778
Energy: -21.40873442405009
Energy: -10.023348415940527
Energy: -28.49161784024777
Energy: -11.054020928015621
Energy: -7.951359324115762
Energy: -21.252067065273355
Energy: -20.520078121503346
Energy: -23.41526092093879
Energy: -31.633490988533215
Energy: -19.904059800597594
Energy: -19.60949458112447
Energy: -20.034618296393912
Energy: -18.60689206061778
Energy: -31.70524598933538
Energy: -11.58159000570551
Energy: -32.0110916026305
Energy: -16.52902453615928
Energy: -17.96788845966441
Energy: -9.53798911790735
Energy: -16.769264421200333
Energy: -13.684049212742998
Energy: -29.137780932092216
Energy: -20.083297462496784
Energy: -28.00476564576471
Energy: -10.64467376469996
Energy: -17.921939189725915
Energy: -9.396641860031112
Energy: -17.323295946228257
Energy: -15.298769970653344
Energy: -31.104399708603392
Energy: -21.76586569413386
Energy: -30.45659194962141
Energy: -9.86884440320006
Energy: -29.58715850569322
Energy: -20.183433379480135
Energy: -28.413577408473394
Energy: -8.348198088914963
Energy: -19.799623593853962
Energy: -13.678533857227848
Energy: -19.304675370477224
Energy: -11.877005499632084
Energy: -29.69565735096229
Energy: -19.314153263226483
Energy: -29.517038649154976
Energy: -13.499111848529614
Energy: -6.998131120078382
Energy: -20.58235023795526
Energy: -6.972626875010481
Energy: -29.18650814941154
Energy: -27.6546827471938
Energy: -10.172849086960031
Energy: -26.68613180631858
Energy: -27.779181644673105
Energy: -16.039014657871142
Energy: -16.74526198152663
Energy: -17.55568492988827
Energy: -5.248633671674641
Energy: -29.136212501336864
Energy: -27.417992019008125
Energy: -29.143783954938883
Energy: -20.22087468322721
Energy: -16.71499148924964
Energy: -29.31408355728268
Energy: -21.816306064278585
Energy: -17.28129884840406
Energy: -16.243528091380412
Energy: -12.121918741402277
Energy: -15.162639043692298
Energy: -19.652264824782417
Energy: -15.85892379937203
Energy: -3.4216629628531976
Energy: -17.269590559765348
Energy: -33.715962095130635
Energy: -24.015362904429256
Energy: -14.631674027229232
Energy: -23.649014257317795
Energy: -17.644221457168776
Energy: -27.37061734989991
Energy: -4.881579569665854
Energy: -29.59474032144934
Energy: -22.652337573669595
Energy: -27.412704634767444
Energy: -15.924564403712113
Energy: -29.028750750587395
Energy: -6.809070033123649
Energy: -7.744903052497585
Energy: -2.1100364557595666
Energy: -7.744903525954407
Energy: -19.999438271869792
Energy: -30.660851937181285
Energy: -8.836462044353002
Energy: -30.160602870929303
Energy: -20.801857402975592
Energy: -22.331002253449675
Energy: -14.967312023003407
Energy: -22.47768391838795
Energy: -9.157019697726511
Energy: -22.514740658380244
Energy: -23.89798712988037
Energy: -21.142252757220177
Energy: -11.009162347173964
Energy: -17.841905381602302
Energy: -10.455498951434219
Energy: -17.86965836505848
Energy: -21.164965130549973
Energy: -23.405160392556947
Energy: -7.936726255409901
Energy: -24.296948639587175

minimum gb energy = -33.715962095130635 eV
minimum distance =  2.81874423060465 Angstroms
sigma value = 29


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

Energy: -7.477006973910065
Energy: -9.804814491471282
Energy: -6.980491132356793
Energy: -14.772172945095116
Energy: -16.32664783133187
Energy: -31.45590500267917
Energy: -0.6550978283952756
Energy: -29.072731499442103
Energy: -11.570999237580713
Energy: -11.275401661639556
Energy: -14.223872606706085
Energy: -11.630441344286773
Energy: -7.979561270139844
Energy: -14.50604197585511
Energy: -12.693107933439933
Energy: -9.277017626673771
Energy: -8.596652301381381
Energy: -12.872606486812327
Energy: -15.974965915305098
Energy: -13.433902577188169
Energy: -13.188322469041909
Energy: -13.25550915812749
Energy: -11.61825756744705
Energy: -18.303455775527215
Energy: -18.68306341683662
Energy: -16.541001511220895
Energy: -10.877104979232653
Energy: -16.680643806246746
Energy: -7.889147108478495
Energy: -13.170071792880137
Energy: -13.366265856369314
Energy: -15.305302447025323
Energy: -13.711791395660592
Energy: -0.770969232891753
Energy: -18.436087978077502
Energy: -3.6587950161571072

minimum gb energy = -31.45590500267917 eV
minimum distance =  2.81980514080372 Angstroms
sigma value = 5


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

Energy: -11.893219252229972
Energy: -13.44122973468986
Energy: -7.742977589074741
Energy: -13.44122973455147
Energy: -15.055123782550659
Energy: -15.957680797919412
Energy: -13.332876364380448
Energy: -15.95768057300398
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Energy: -14.33263709026795
Energy: -12.780752317219772
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Energy: -13.384585624902519
Energy: -15.376402497557294
Energy: -13.38346152098297
Energy: -7.756711301474973
Energy: -9.479875227151558
Energy: -14.624795008829604
Energy: -9.479874338262325
Energy: -14.35847891089077
Energy: -14.755957217148177
Energy: -12.71694072873295
Energy: -14.75652438683849
Energy: -14.798037298615666
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Energy: -13.149466410752225
Energy: -14.586073780077871
Energy: -9.087888203474813
Energy: -13.779144984240258
Energy: -15.498129570758067
Energy: -13.779173283870007
Energy: -9.59458233602383
Energy: -14.324634285886965
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Energy: -14.324634283353781
Energy: -12.60744941952008
Energy: -10.893804822156225
Energy: -13.062743974541636
Energy: -10.893804823963173
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Energy: -13.062804606183365
Energy: -11.617480874772186
Energy: -12.535857790846942
Energy: -10.680670267243528
Energy: -11.569539614592157
Energy: -14.325037457957572
Energy: -11.569539616278014
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Energy: -13.280388012946903
Energy: -16.638906937032164
Energy: -14.499731378716671
Energy: -16.150579278788378
Energy: -14.307392209093933
Energy: -9.291524629874582
Energy: -12.621114703780876
Energy: -13.516971378231679
Energy: -12.621114349795294
Energy: -13.996184998849914
Energy: -14.798465348198631
Energy: -13.672981441180678
Energy: -14.798465349659601
Energy: -15.872311256804855
Energy: -13.549708762168017
Energy: -13.556702786934943
Energy: -13.549735647351318
Energy: -21.127723659587566
Energy: -15.219329581412403
Energy: -17.585939028038077
Energy: -14.61473237268658
Energy: -16.609689563222716
Energy: -13.136739876660153
Energy: -12.72796268254654
Energy: -13.029193521356056
Energy: -16.73667550058509
Energy: -18.269643834856517
Energy: -9.494533388287488
Energy: -17.193621402487977
Energy: -14.125109415706328
Energy: -12.938342144092246
Energy: -13.414173143972686
Energy: -13.172568843685585
Energy: -15.14518023779468
Energy: -13.01654959842084
Energy: -14.069261661891138
Energy: -13.016549603305416
Energy: -19.412689521054723
Energy: -14.308936564890024
Energy: -3.963252622688797
Energy: -14.30893444597339
Energy: -18.875949416039806
Energy: -14.993789129438701
Energy: -7.7629430512767295
Energy: -14.993813830975759
Energy: -13.599692792033304
Energy: -11.59838390521058
Energy: -14.467206921048046
Energy: -11.59838311878927
Energy: -15.24321896887809
Energy: -12.414488862724236
Energy: -14.819587786350608
Energy: -12.414488523271922
Energy: -17.19586844759675
Energy: -16.749461116801463
Energy: -3.302733073281973
Energy: -16.749462247949047
Energy: -14.451816307389358
Energy: -12.830845935020943
Energy: -13.609978557160835
Energy: -12.830820970527883
Energy: -13.080982419477138
Energy: -11.972705298543717
Energy: -19.954620311851578
Energy: -11.972705298388023
Energy: -13.801590386281456
Energy: -12.953760301044973
Energy: -11.402777601448053
Energy: -12.953760276569245
Energy: -17.328009130548
Energy: -15.538093195165416
Energy: -18.26246791144325
Energy: -15.53829695318075
Energy: -11.570037747084713
Energy: -14.42779183044885
Energy: -13.76966432637712
Energy: -14.244643879374816

minimum gb energy = -21.127723659587566 eV
minimum distance =  2.80599233957951 Angstroms
sigma value = 1


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

Energy: -1.9661021198039903
Energy: -1.6471357849946375
Energy: 1.920176652228527
Energy: -1.6469264084241972
Energy: -8.78418071322982
Energy: -9.95269106296548
Energy: -9.24256395540693
Energy: -11.014579849416753
Energy: 0.5664698905911649
Energy: -2.7199905126308392
Energy: -2.3514939471384317
Energy: -2.7197080399485425
Energy: -8.659833000460601
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Energy: -2.9797250167521407
Energy: -2.433181944663284
Energy: -9.053849769243962
Energy: -3.2709855223667104
Energy: -9.784517094809944
Energy: -3.3667302504522505
Energy: -9.901310481952217
Energy: -10.22954798440394
Energy: -9.843206429297672
Energy: -10.230816797722802
Energy: -3.097642922181221
Energy: -1.6749237579239373
Energy: -0.4672117293818724
Energy: -1.321781872161372
Energy: -2.7147667250737584
Energy: -2.4641928281278203
Energy: 0.13312046198960167
Energy: -2.464246313359305
Energy: 4.327889623827188
Energy: -3.603732764566435
Energy: -3.151644301859591
Energy: -4.28535214994979
Energy: 4.327913006741784
Energy: -3.850905281386631
Energy: -4.575257188358683
Energy: -3.8426713461898907
Energy: -3.1883110946206377
Energy: -2.5478123633205225
Energy: 0.13312046075822961
Energy: -2.547761234826007
Energy: -2.8695501977756726
Energy: -1.5462494802796989
Energy: -0.4672116708180955
Energy: -1.7744122662462412
Energy: -10.769283083149741
Energy: -10.050829528660907
Energy: -10.082376761384278
Energy: -10.050841904486116
Energy: -9.892734949967409
Energy: -3.054903242832215
Energy: -9.274545477325047
Energy: -3.206350409213025
Energy: -8.640112085182578
Energy: -2.790636932116726
Energy: -2.7692627833349515
Energy: -2.7919390890157665
Energy: 0.5664698801446159
Energy: -3.109863571806424
Energy: -2.900798372690202
Energy: -3.1643729421691718
Energy: -8.829649709525494
Energy: -9.67163895534544
Energy: -8.944215099472235
Energy: -9.671638980918752
Energy: -1.9661021155771423
Energy: -1.6470498396181716
Energy: 1.9820494651259546
Energy: -1.6471638276729106
Energy: -8.784286644249732
Energy: -10.84387667822167
Energy: -9.958300834670213
Energy: -10.699856571797756
Energy: 0.5664698322259123
Energy: -2.7196579162853753
Energy: -2.1178754268936064
Energy: -2.719771877379089
Energy: -9.779700334465092
Energy: -2.445916218980156
Energy: -2.704284779269431
Energy: -3.514835973288163
Energy: -9.0538486749095
Energy: -2.3606238033588984
Energy: -9.78451709440833
Energy: -2.9368481771108397
Energy: -9.899379860905945
Energy: -10.22935664018665
Energy: -9.843199516896128
Energy: -10.230358887406133
Energy: -3.060099917368445
Energy: -1.8797958865071198
Energy: -0.46721203127959815
Energy: -1.4686572785100158

minimum gb energy = -11.014579849416753 eV
minimum distance =  2.79334626078536 Angstroms
sigma value = 17


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

Energy: -21.045611281437104
Energy: -24.129866147075337
Energy: -3.1944048366876943
Energy: -24.129866147223176
Energy: -21.449732862251178
Energy: -23.292938655528378
Energy: -15.753348627831755
Energy: -23.292938642997537
Energy: -13.57998046321203
Energy: -13.05459620160304
Energy: -19.642415339586965
Energy: -13.054596287065895
Energy: -18.06060347981504
Energy: -14.653133441414715
Energy: -17.30533443267259
Energy: -14.65313344131123
Energy: -14.48235528492945
Energy: -17.094472527379462
Energy: -13.008935742696044
Energy: -17.09390606274303
Energy: -15.805636582557236
Energy: -15.532679095070428
Energy: -13.017885173909365
Energy: -15.532662902044105
Energy: -13.872357876138759
Energy: -11.680596243195497
Energy: -13.991006911035381
Energy: -11.680596243698139
Energy: -15.623835412240597
Energy: -13.916949129430096
Energy: -11.50040724838395
Energy: -14.631321150626436
Energy: -11.210574890478828
Energy: -20.68409917948123
Energy: -16.410814069470653
Energy: -20.684099190962968
Energy: -17.241969614835735
Energy: -19.32189530767736
Energy: -15.135899769421393
Energy: -19.321895277354876
Energy: -16.94514616624462
Energy: -15.148178768195685
Energy: -13.116613399165
Energy: -15.148178765883264
Energy: -17.81989825287223
Energy: -16.020601271302215
Energy: -9.957620412704772
Energy: -16.02060127046708
Energy: -11.711538772894984
Energy: -11.827180979331535
Energy: -10.891151662702388
Energy: -11.827180980048134
Energy: -13.860767892175167
Energy: -14.175474573695238
Energy: -12.474551356843177
Energy: -14.175474614132385
Energy: -15.930397743287656
Energy: -13.435138139396875
Energy: -14.005594579520693
Energy: -13.435138932132688
Energy: -15.922439087664593
Energy: -13.355100949788248
Energy: -16.064712505600294
Energy: -13.355109141476406
Energy: -14.884829642936873
Energy: -17.358679268499674
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Energy: -17.35867926823384
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Energy: -16.74694883329913
Energy: -9.874513119097672
Energy: -16.746948827794796
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Energy: -23.10567664718743
Energy: -20.53537400594696
Energy: -23.105676657494552
Energy: -8.554667541188497
Energy: -18.921225926519234
Energy: -24.270502567376795
Energy: -18.92122592653402
Energy: -16.942067828597324
Energy: -14.182601189896094
Energy: -13.664069829846097
Energy: -14.1826011933318
Energy: -16.014907544077488
Energy: -13.711612543227156
Energy: -15.805044932897282
Energy: -13.711612547128409
Energy: -14.614370918184614
Energy: -13.41508271244393
Energy: -17.118085054803895
Energy: -13.415082712392053
Energy: -14.977962753754241
Energy: -11.330048298854233
Energy: -19.356082105639665
Energy: -11.330048308769719
Energy: -16.097031718217956
Energy: -15.735939973925676
Energy: -14.132174063433007
Energy: -15.73628633853899
Energy: -11.940321063707579
Energy: -14.704029299348617
Energy: -20.071832958874317
Energy: -14.704029141396992
Energy: -16.11384942900432
Energy: -14.759420676171084
Energy: -15.866149309069526
Energy: -14.759420654545114
Energy: -22.653075808493757
Energy: -21.935404413887923
Energy: -11.638371506564937
Energy: -21.93540441326728
Energy: -19.764277456769324
Energy: -23.798940871918457
Energy: -9.336623955046479
Energy: -23.798937278249507
Energy: -13.192232344364957
Energy: -14.717136825250146
Energy: -17.87649465200278
Energy: -14.717136821016663
Energy: -11.322631938917452
Energy: -13.734998841534532
Energy: -12.77198879120893
Energy: -13.734998840965769
Energy: -15.677707242278574
Energy: -13.313308072992568
Energy: -14.085055987142768
Energy: -13.31330809560877
Energy: -16.566137915379933
Energy: -11.972906645515762
Energy: -18.90220057290144
Energy: -11.972906644045464
Energy: -14.26988311497191
Energy: -13.071374498116235
Energy: -14.986033497700895
Energy: -14.480561256696895
Energy: -14.249512807757485
Energy: -17.317360334122142
Energy: -11.362056555964289
Energy: -18.0125110863873
Energy: -14.295492937182894
Energy: -19.26379723062105
Energy: -18.38839235978641
Energy: -19.263837679107326
Energy: -13.847364538376205
Energy: -20.417873987004178
Energy: -20.994005630634756
Energy: -20.417872250821926
Energy: -17.794365810196542
Energy: -22.187300363958666
Energy: -16.859429653602106
Energy: -22.18730036392184

minimum gb energy = -24.270502567376795 eV
minimum distance =  2.79038427456829 Angstroms
sigma value = 89


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

Energy: -5.794059705679821
Energy: -7.705173369335935
Energy: 9.69001874545297
Energy: -7.71141181841194
Energy: -9.9753976680291
Energy: -7.116729546235153
Energy: -7.955472138290821
Energy: -6.618100011118421
Energy: -6.667482182356001
Energy: -7.285444737766947
Energy: -8.864945407006774
Energy: -7.762276265178031
Energy: -8.679490194307897
Energy: -10.460377054926951
Energy: -0.8458099805439442
Energy: -8.049291936590102
Energy: -7.01891915374637
Energy: -7.294694956970333
Energy: -2.645164532179904
Energy: -7.051711800564912
Energy: -8.454364280485816
Energy: 0.16597145688658266
Energy: -3.8762093207024018
Energy: -0.013376591231907148
Energy: -9.028488235191489
Energy: -8.994762723749567
Energy: -4.636459612583046
Energy: -8.501350321008614
Energy: -7.963181726631509
Energy: -8.318320229751883
Energy: 1.1429849072737066
Energy: -9.356219108694786
Energy: -7.649469986488336
Energy: -6.822849776157944
Energy: -8.854593656300036
Energy: -7.756944198440139
Energy: -10.411481474091097
Energy: -8.486537858866587
Energy: -8.316604594228604
Energy: -9.91469138088987
Energy: -18.390709547129102
Energy: -7.794472558440949
Energy: 0.226777661558801
Energy: -7.794125398246822
Energy: -18.660610740747252
Energy: -8.674815054168842
Energy: 0.8906031041564707
Energy: -8.536671630452682
Energy: -6.349911136110871
Energy: -8.485655959994306
Energy: -9.050398605513667
Energy: -8.539156750065157
Energy: -9.132673126707099
Energy: -8.276245342961872
Energy: -8.615317890576552
Energy: -8.276285812836697
Energy: -8.977424610928585
Energy: -8.575402128660901
Energy: 1.3414829124425889
Energy: -8.70362235596266

minimum gb energy = -18.660610740747252 eV
minimum distance =  2.82675511402438 Angstroms
sigma value = 13


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

Energy: -14.738574106895197
Energy: -14.922418777664515
Energy: -8.190739791878872
Energy: -14.922492628616775
Energy: -14.777442089298686
Energy: -15.105212856949628
Energy: -29.390311425520142
Energy: -15.105212859801613
Energy: -14.07209451914134
Energy: -28.474646389441393
Energy: -28.091739084817856
Energy: -27.55632958294646
Energy: -14.965196615764189
Energy: -21.68136282262209
Energy: -26.21472427021964
Energy: -21.681366626466424
Energy: -14.92300024166219
Energy: -13.78824706175201
Energy: -13.36325919709271
Energy: -13.788246980715828
Energy: -13.32638475629773
Energy: -11.568945303579298
Energy: -18.37300714298822
Energy: -11.56894518360106
Energy: -17.233128158460016
Energy: -26.369231648738364
Energy: -16.94939702678959
Energy: -26.369214271610023
Energy: -15.612538712309895
Energy: -17.52109069978394
Energy: -17.707318146869117
Energy: -17.709613682993293
Energy: -13.598911630913467
Energy: -11.064358187207043
Energy: -15.42681642941454
Energy: -11.064358385823434
Energy: -12.555887161976655
Energy: -11.710957598652868
Energy: -14.229738023829018
Energy: -11.710957584489037
Energy: -14.168422355579604
Energy: -28.212033887928822
Energy: -14.518734895145373
Energy: -28.205260374602403
Energy: -28.98602132543768
Energy: -24.020371767097515
Energy: -18.254123492035472
Energy: -24.02037169930133
Energy: -12.219103186554921
Energy: -16.133455431359717
Energy: -25.28784443169897
Energy: -16.133442375335367
Energy: -18.247030799436846
Energy: -15.530038849663597
Energy: -15.409903074448573
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Energy: -14.126648467736553
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Energy: -17.88454581976385
Energy: -26.914187161712082
Energy: -13.951971061386953
Energy: -26.914117742880478
Energy: -11.629564203810045
Energy: -10.890898016599238
Energy: -16.756605075829686
Energy: -10.890887731406812
Energy: -12.348675905820919
Energy: -12.362465786873363
Energy: -12.890737049784699
Energy: -12.362448446386038
Energy: -16.06746116701254
Energy: -28.556794630684752
Energy: -17.00817465852989
Energy: -28.556743238697965
Energy: -16.53092819970995
Energy: -26.618655553260346
Energy: -16.14420718162065
Energy: -26.61866009373994
Energy: -12.934941312433688
Energy: -10.578474898585444
Energy: -12.228548385807265
Energy: -10.578474898609617
Energy: -15.680298625141576
Energy: -10.601244643275
Energy: -11.629564199207662
Energy: -10.601245701316788
Energy: -13.951971061540826
Energy: -28.020908165565697
Energy: -19.31646665624811
Energy: -28.02290158672049
Energy: -14.12664845717846
Energy: -28.500669669511215
Energy: -12.375400948870494
Energy: -28.502604934705115
Energy: -16.254366803277524
Energy: -15.496606524472348
Energy: -18.575811672634366
Energy: -15.496606512472193
Energy: -23.530151810412928
Energy: -14.988345430754304
Energy: -12.219103024660606
Energy: -14.988345461383009
Energy: -17.25271936428998
Energy: -26.142816531925778
Energy: -30.202623551138156
Energy: -26.142816655161617
Energy: -14.518735056999304
Energy: -28.799748608597106
Energy: -12.7973278142507
Energy: -28.7997490900827
Energy: -14.481583788265121
Energy: -11.58733240837065
Energy: -12.078448378766016
Energy: -11.587332409188955
Energy: -16.031823711238868
Energy: -11.252228066174931
Energy: -12.607003936172472
Energy: -11.252228220031217
Energy: -16.30594904166698
Energy: -17.35232120893865
Energy: -17.456691554294416
Energy: -17.352321082923346
Energy: -17.192459816135813
Energy: -26.726957528354372
Energy: -16.44893834727725
Energy: -26.72691856648975
Energy: -17.354510606627322
Energy: -11.520976925981406
Energy: -11.884146403907941
Energy: -11.520976923177765
Energy: -13.843204420210677
Energy: -12.90729813908968
Energy: -15.977229512106696
Energy: -12.907298139251512
Energy: -22.868061425360136
Energy: -20.242853671153206
Energy: -13.986806874686927
Energy: -20.242853685997385

minimum gb energy = -30.202623551138156 eV
minimum distance =  2.80447669728498 Angstroms
sigma value = 37


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

Energy: -14.627947147191358
Energy: -15.305360091606637
Energy: 12.249567332985048
Energy: -15.624360419653451
Energy: -13.682103366104933
Energy: -8.510605551315768
Energy: -6.908273236785135
Energy: -8.712019993659693
Energy: -0.5934555028779294
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Energy: -1.7310061646622807
Energy: -6.046990906498824
Energy: -6.312552054025465
Energy: -6.082341834091556
Energy: -6.543541819980239
Energy: -5.585634993759247
Energy: -6.549427191193741
Energy: -5.239150059883366
Energy: 1.3529139293676529
Energy: -6.2029481169960725
Energy: -3.1367124885924245
Energy: -3.4035107471602077
Energy: -3.402425557466223
Energy: -3.4034396458093057
Energy: -6.35649196135281
Energy: -3.7275657457044726
Energy: -0.6385854010033413
Energy: -2.6303755228631482
Energy: -7.148401076111648
Energy: 2.09241052142474
Energy: -7.403068795674768
Energy: 1.80569825684392
Energy: -6.625525367569091
Energy: -8.042775577169408
Energy: -7.288197678827676
Energy: -7.377133882241624
Energy: -2.825399846744256
Energy: -2.6943761577443524
Energy: -4.154596721902431
Energy: -3.289156991920502
Energy: -5.449382601623109
Energy: -5.2146365109909905
Energy: 0.9845253070499338
Energy: -5.214636352344001
Energy: -6.858062872467227
Energy: -8.167329691018505
Energy: -7.6564729432505425
Energy: -7.564868217331858
Energy: 0.06848898635728938
Energy: -5.434146358721207
Energy: -6.953057608214434
Energy: -5.62934051240433
Energy: -13.630771838499031
Energy: -4.541018340202561
Energy: -7.511459309499489
Energy: -4.541012320344098
Energy: -17.01675911036265
Energy: -15.927999854982192
Energy: 0.09437730872444491
Energy: -16.172333022236803
Energy: -13.777818584757366
Energy: -12.614990205844066
Energy: -7.10046646693797
Energy: -12.710625705749093
Energy: -0.7132297071110648
Energy: -6.271284802441622
Energy: -7.616984280328264
Energy: -6.354048053993126
Energy: -6.134204597123489
Energy: -6.664985466221836
Energy: -6.820754556658911
Energy: -6.214705388209527
Energy: -5.255621020901507
Energy: -2.5993515812875594
Energy: 0.8376182751858855
Energy: -3.0929078566558195
Energy: -7.276116387133352
Energy: -8.178752800399486
Energy: 1.0068452362216789
Energy: -7.867946488425014

minimum gb energy = -17.01675911036265 eV
minimum distance =  2.84336587244697 Angstroms
sigma value = 25


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

Energy: -14.402334305592476
Energy: -16.079678927506478
Energy: 2.721101820870597
Energy: -16.080287914799122
Energy: -15.442969883787173
Energy: -12.443230445665728
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Energy: -12.47998153053288
Energy: -9.450120320577891
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Energy: -14.089071503956923
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Energy: -11.052067644444486
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Energy: -15.447658159265352
Energy: -3.7231119850385106
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Energy: -11.952587240536262
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Energy: -7.586496571366799
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Energy: -14.70188591795356
Energy: -14.097938329762329
Energy: -12.992251110361051
Energy: -13.566446266090491
Energy: -15.526427058044542
Energy: -13.64250126880843
Energy: -11.976772470089394
Energy: -6.154429871790184
Energy: -7.606778268868154
Energy: -6.15442987190998
Energy: -13.76277675091987
Energy: -5.666470281518821
Energy: -7.560074680980513
Energy: -5.666470349065272
Energy: -12.276714622181112
Energy: -7.2821791283565815
Energy: -14.239125916173828
Energy: -7.282179128334999
Energy: -7.955246978223926
Energy: -6.23468550623046
Energy: -10.598607635092778
Energy: -6.234685530777936

minimum gb energy = -18.080459512127856 eV
minimum distance =  2.792057132527 Angstroms
sigma value = 41


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

Energy: -18.06664867558277
Energy: -22.55622455540868
Energy: -5.272421965330691
Energy: -22.556224564565454
Energy: -13.721629452871408
Energy: -18.53716398312871
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Energy: -11.156677133363912
Energy: -19.140112454948763
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Energy: -17.359386589995452
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Energy: -15.480956086064998
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Energy: -9.00518081162943
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Energy: -9.005180483294913
Energy: -9.90229815838755
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Energy: -2.6156219834663026
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Energy: -7.60942968773884
Energy: -12.432447661055395
Energy: -9.201200435639658
Energy: -12.269174449225817
Energy: -9.201200322092456
Energy: -14.629591599205815
Energy: -8.118365562456072
Energy: -16.6724424645637
Energy: -8.11837118981408
Energy: -15.35794403404127
Energy: -12.205142799005317
Energy: -10.64762418188833
Energy: -12.203162437201994
Energy: -20.117515611630978
Energy: -10.149511441786109
Energy: -17.112907486912977
Energy: -10.149511442027018
Energy: -18.23695809631
Energy: -13.914860757495074
Energy: -11.348217011119464
Energy: -13.914863013866436
Energy: -18.86235186846975
Energy: -21.363319655817914
Energy: -17.053528760070495
Energy: -21.363343465141007
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Energy: -18.00111080200883
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Energy: -17.10793056387428
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Energy: -17.107930537288038
Energy: -23.037772891598447
Energy: -15.801400296703822
Energy: -14.7614384131618
Energy: -15.801400263049432
Energy: -17.862458293033892
Energy: -14.991908550889324
Energy: -20.783152848474696
Energy: -14.931724877822704
Energy: -16.097381436259695
Energy: -16.59280474047874
Energy: -18.061742599356624
Energy: -16.59280473581123
Energy: -17.718347461788763
Energy: -18.048310130723873
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Energy: -18.04829972811592
Energy: -16.8665847291825
Energy: -15.3680460584991
Energy: -14.206370733704869
Energy: -15.367713041085086
Energy: -20.533084535202008
Energy: -14.406215558750509
Energy: -18.578086780156998
Energy: -14.406215558768364
Energy: -13.38991934077261
Energy: -7.282745652353844
Energy: -13.528709608211669
Energy: -7.2827456523181295
Energy: -16.435710379221764
Energy: -12.063999360756723
Energy: -14.83873076575952
Energy: -12.063999456936795
Energy: -12.44009500452124
Energy: -8.130052858953242
Energy: -20.53271364460444
Energy: -8.130052858926293
Energy: -19.303869860894935
Energy: -9.147524233229708
Energy: -13.940875674946312
Energy: -9.147524795584244

minimum gb energy = -23.037772891598447 eV
minimum distance =  2.78689879507172 Angstroms
sigma value = 15


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

Energy: -19.677895371964517
Energy: -21.218435181137657
Energy: -8.513897246284593
Energy: -21.2184352508592
Energy: -19.58057507851475
Energy: -24.00079144831169
Energy: -16.98308151316702
Energy: -24.001842625571115
Energy: -10.619382842528935
Energy: -21.716834384010454
Energy: -20.90452821808784
Energy: -21.716834389310282
Energy: -17.346842776061052
Energy: -15.66532369178305
Energy: -15.464333025017487
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Energy: -21.30477349919961
Energy: -11.467263423392117
Energy: -15.313074307993428
Energy: -11.467263423339034
Energy: -19.21926885232923
Energy: -19.51172204817879
Energy: -14.291034192670185
Energy: -19.51172513155878
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Energy: -7.904952227610525
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Energy: -9.107384511019108
Energy: -19.342948405413022
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Energy: -8.133670037200233
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Energy: -19.644743511691622
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Energy: -15.211342033165232
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Energy: -15.038828772453172
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Energy: -18.955177126068058
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Energy: -25.105706901227517
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Energy: -17.647137988416915
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Energy: -15.537949449146591
Energy: -17.90027237353556
Energy: -21.990432369126452
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Energy: -14.900761065075256
Energy: -22.189463263746124
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Energy: -14.912887299179182
Energy: -17.039547082644315
Energy: -18.521737226049723
Energy: -20.52659555899962
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Energy: -20.526595558984496
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Energy: -18.85187318160758
Energy: -18.874059777572814
Energy: -18.851873182378803
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Energy: -15.417325575644426
Energy: -19.994688723248903
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Energy: -19.811326627981668
Energy: -24.776806588752002
Energy: -20.38206785543869
Energy: -24.778397540256652
Energy: -20.85263589404571
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Energy: -17.307054572040165
Energy: -13.053155418324256
Energy: -11.822868594102097
Energy: -11.207661451108489
Energy: -23.596083789226622
Energy: -11.20766145110106
Energy: -15.821591174956566
Energy: -16.825553027610738
Energy: -18.987199461409524
Energy: -16.825555847670973
Energy: -15.271176585706641
Energy: -10.582463823249741
Energy: -25.40827102443441
Energy: -10.582463822455962
Energy: -16.180734988873688
Energy: -13.073447624249507
Energy: -16.380921149540946
Energy: -13.073447589758945
Energy: -17.320482618340122
Energy: -10.638233002944654
Energy: -16.284998278328636
Energy: -10.638233002952354

minimum gb energy = -25.40827102443441 eV
minimum distance =  2.78123535795209 Angstroms
sigma value = 85


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

Energy: -12.007374919425768
Energy: -11.233042041404689
Energy: -3.8711279685014204
Energy: -11.233042082871815
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Energy: -9.266541001122091
Energy: -9.411495773965896
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Energy: -11.920056665443155
Energy: -6.004586637966713
Energy: -12.153233199089325
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Energy: -11.9354420796258
Energy: -8.207331366951717
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Energy: -3.706917972803084
Energy: -9.678764803682556
Energy: -3.706917972999766
Energy: -12.106433863306425
Energy: -8.041298712366451
Energy: -8.237366415214284
Energy: -8.041298712458172
Energy: -9.94936831703656
Energy: -2.0762859523895543
Energy: -11.358382365381203
Energy: -2.0762859523633144
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Energy: -12.896409539656696
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Energy: -12.20823413565069
Energy: -9.212057243813856
Energy: -9.568576412115267
Energy: -9.212057403492796
Energy: -11.629973837808995
Energy: -8.752790359528447
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Energy: -8.752790359338206
Energy: -12.863154869874462
Energy: -8.457981688873012
Energy: -6.733650404739311
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Energy: -12.83870425689388
Energy: -13.922509766400559
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Energy: -10.36482095546539
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Energy: -10.858686587588501
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Energy: -9.27269937441604
Energy: -12.338259801138738
Energy: -9.272699374612841
Energy: -12.601552836379208
Energy: -8.390903986976332
Energy: -10.522833508423938
Energy: -8.39090498939529
Energy: -11.722291081492035
Energy: -6.355534640318149
Energy: -7.505310668391213
Energy: -6.355534640278789
Energy: -12.43892484694316
Energy: -9.70553627254576
Energy: -12.814551592519376
Energy: -9.705536778866575
Energy: -9.67885402849937
Energy: -8.908522142245465
Energy: -11.717979955036244
Energy: -8.908522593499619
Energy: -12.676824889759274
Energy: -5.775301663248709
Energy: -10.283391036747068
Energy: -5.775301739435794
Energy: -7.303676470096589
Energy: -6.846247730133845
Energy: -10.917183025536803
Energy: -6.846247730232244
Energy: -10.677809156363285
Energy: -2.331155034088344
Energy: -10.950140150385327
Energy: -2.3311550341472653
Energy: -11.18071432450421
Energy: -3.7870204324301744
Energy: -9.130261526369132
Energy: -3.787020433925264

minimum gb energy = -17.344746835285665 eV
minimum distance =  2.78021026902659 Angstroms
sigma value = 113


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