Model name: model_name=EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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=2.860341995954514
cohesive_energy=4.301279955559085
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[-6.2179033206569395e-19, -7.991384680364219e-19, -5.04464539334508e-19, 1.312636079233422e-19, 4.3652904569964e-19, 5.05057344689088e-19, 5.12401722379344e-19, 5.211496068009839e-19, 5.34796947369396e-19, 5.49897462144846e-19, 5.66563303491714e-19, 5.84767234407222e-19, 6.03278783236458e-19, 6.206816258349659e-19, 6.36094565054046e-19, 6.492131873332379e-19, 6.60082353618294e-19, 6.6887349680905195e-19, 6.757997063978339e-19, 6.81048437050818e-19, 6.84776702078136e-19, 6.872296345047899e-19, 6.88625130353004e-19, 6.89086557223596e-19, 6.88570656347448e-19, 6.868611338789699e-19, 6.836487697278001e-19, 6.785089870859279e-19, 6.708906371912579e-19, 6.60197710335942e-19, 6.459239187036359e-19, 6.27744020437638e-19, 6.05569895823078e-19, 5.796130321756439e-19, 5.49964753563474e-19, 5.163751204316639e-19, 4.79404894602114e-19, 4.43174874377472e-19, 4.24895641160166e-19, 4.68441199895652e-19, 6.58172559070566e-19, 1.10844187158339e-18, 1.9384574877102598e-18]
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: 0.013249361465253141
Energy: -3.295371897740828
Energy: -3.1133496711932844
Energy: 0.014142224728554231
Energy: -3.2953719068155167
Energy: 0.29258277933438914
Energy: -3.2827741319046413
Energy: 0.29258277933341514
Energy: -3.113304440674768
Energy: -3.282764957974036
Energy: -2.9508888891904106
Energy: -3.2828729749153593
Energy: 0.014142224728554231
Energy: 0.29258277933341514
Energy: -3.282802196373793
Energy: 0.29258277933438914

minimum gb energy = -3.2953719068155167 eV
minimum distance =  2.43772545347818 Angstroms
sigma value = 1


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

Energy: -3.1463569094876878
Energy: -4.167679125597173
Energy: -4.599795982794326
Energy: -3.885495396739016
Energy: -3.236507486144192
Energy: -4.434999544928933
Energy: -4.467013475855577
Energy: -4.43449621600323
Energy: -3.356157139504533
Energy: -4.195376355039894
Energy: -4.535161777269179
Energy: -4.295489694859951
Energy: -3.5815578894923497
Energy: -4.557003279573948
Energy: -4.779501093773492
Energy: -4.546283911576441
Energy: -3.650945897088065
Energy: -4.419677253858363
Energy: -4.334792978026114
Energy: -4.4196772545445695
Energy: -3.500253388998882
Energy: -4.68321376368761
Energy: -3.8708882192217398
Energy: -4.68161836476285
Energy: -3.7537702360737955
Energy: -4.477491639732096
Energy: -4.358750287314252
Energy: -4.477796332885398
Energy: -4.020542068563806
Energy: -4.538167844315465
Energy: -3.886483512076741
Energy: -4.504553044914035
Energy: -4.049511156281233
Energy: -4.146639219728063
Energy: -4.000764875364173
Energy: -4.101868378249952
Energy: -3.7915291733737018
Energy: -4.46931023900537
Energy: -3.806827797610781
Energy: -4.466250960030983
Energy: -3.7930070082784093
Energy: -4.3289181184149905
Energy: -3.863112367269719
Energy: -4.261933949749026
Energy: -3.856027932111743
Energy: -4.238245093406
Energy: -4.196266417335239
Energy: -4.238244842892537
Energy: -4.318281921106286
Energy: -4.380803232240492
Energy: -3.8537055880935083
Energy: -4.380803237755443
Energy: -4.176885449979361
Energy: -4.618925935957526
Energy: -3.8355548942614144
Energy: -4.598393475216052
Energy: -4.17582763428818
Energy: -4.561459266507652
Energy: -4.001581342841345
Energy: -4.549272432572613
Energy: -4.697196905906247
Energy: -4.593004377948534
Energy: -3.4636128675425484
Energy: -4.586344629478056
Energy: -4.2296627718086
Energy: -4.27316726991163
Energy: -3.4420746121745474
Energy: -4.21557987002153
Energy: -4.546056104016096
Energy: -4.511927401074683
Energy: -3.3849055174809117
Energy: -4.496973677485721
Energy: -4.322828878021528
Energy: -4.2664763235050875
Energy: -3.8116382586973794
Energy: -4.360324262373916
Energy: -4.44799114541312
Energy: -4.425725844943058
Energy: -3.356610123416744
Energy: -4.254828220247194
Energy: -3.9113711505428097
Energy: -3.9905062793282506
Energy: -3.4524622139048753
Energy: -3.9867607700839134
Energy: -4.466624951421471
Energy: -4.343500466295764
Energy: -3.744839427875977
Energy: -4.343416204041371
Energy: -4.71211818022325
Energy: -4.202159347817477
Energy: -4.003591065925841
Energy: -4.202275904688902
Energy: -3.830894480880904
Energy: -4.3154538760113725
Energy: -3.957802972720634
Energy: -4.292545536211144
Energy: -3.694333914957225
Energy: -4.645308246008211
Energy: -4.027460633081058
Energy: -4.583810903300964
Energy: -4.046492603857694
Energy: -4.451540492561232
Energy: -4.085067402643494
Energy: -4.451540313593695
Energy: -4.095010170337972
Energy: -4.621387808683821
Energy: -4.181421137043056
Energy: -4.551120072562724
Energy: -3.7508080070578838
Energy: -4.208197267833056
Energy: -4.135550861186485
Energy: -4.207890758221703
Energy: -3.8377370275938376
Energy: -4.040542774488388
Energy: -4.0336758160398105
Energy: -4.040226447305997
Energy: -3.8354210034162324
Energy: -4.17240011549279
Energy: -4.462344506093028
Energy: -4.169258601426171
Energy: -3.338270294246366
Energy: -3.9807320876642667
Energy: -3.8128500116594313
Energy: -3.9127238426227477
Energy: -3.1571956163935
Energy: -4.303261785148096
Energy: -4.703657486505054
Energy: -4.403105503385583
Energy: -4.0001033228494025
Energy: -4.195955030796497
Energy: -3.9484984228394064
Energy: -4.206930502963379

minimum gb energy = -4.779501093773492 eV
minimum distance =  2.41074083545358 Angstroms
sigma value = 1


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

Energy: -3.158019628033375
Energy: -3.8436410943331216
Energy: -3.8688668274622864
Energy: -3.6841468864556277
Energy: -2.138162888178776
Energy: -3.71679752774619
Energy: -3.773404704339926
Energy: -3.909248636636055
Energy: -2.4206998343486044
Energy: -3.4973767261845987
Energy: -2.723301309269236
Energy: -3.5536256679740257
Energy: -3.4282378610585993
Energy: -3.4776087511281344
Energy: -3.8503241989854913
Energy: -3.505808123400468
Energy: -3.5080132689637176
Energy: -3.724258753658766
Energy: -3.5515267061486715
Energy: -3.676981749289092
Energy: -3.4305432368327833
Energy: -3.993150296769674
Energy: -3.594008507949026
Energy: -4.038810441586202
Energy: -3.671095312943562
Energy: -3.9520755834084054
Energy: -3.8012798247983626
Energy: -3.9252096056640498
Energy: -3.680453834248652
Energy: -3.9222129254967926
Energy: -3.7854242503929627
Energy: -3.95140183626631
Energy: -3.370885344425883
Energy: -3.7521561753559243
Energy: -3.5307881330945516
Energy: -3.770966474232712
Energy: -3.4922075770416257
Energy: -3.8522176517939584
Energy: -3.560962366590995
Energy: -3.9231644773439545
Energy: -3.4334456487740126
Energy: -4.060555328196214
Energy: -3.7619735688094145
Energy: -3.9706497034590855
Energy: -3.8837727679711964
Energy: -4.082648710238707
Energy: -3.7552411090152535
Energy: -3.968337433938241
Energy: -3.7727044727961494
Energy: -3.9030547873015085
Energy: -3.511634894085846
Energy: -3.9134025168699806
Energy: -3.6430595142353472
Energy: -3.9569920656057818
Energy: -3.48869676529222
Energy: -3.8526097638394186
Energy: -3.6148399034330696
Energy: -3.77294613211774
Energy: -3.541254704133248
Energy: -3.8731779093573477
Energy: -3.7399041020573507
Energy: -3.691065209062599
Energy: -3.530984032534171
Energy: -3.691054953477297
Energy: -2.773349808281928
Energy: -3.5836064854601317
Energy: -2.3044967736854494
Energy: -3.607865704046795
Energy: -3.905456113420234
Energy: -3.8766437284692477
Energy: -3.5702197438678898
Energy: -3.830118102424917
Energy: -3.378496573578312
Energy: -3.4298588857692556
Energy: -3.533854450033681
Energy: -3.356736437634171
Energy: -3.50050866945609
Energy: -4.017818974489052
Energy: -3.6026748087889997
Energy: -3.949403596301386
Energy: -3.7504990848358095
Energy: -3.9529572934636708
Energy: -3.4197240520142063
Energy: -3.826389686154136
Energy: -3.8840868242008892
Energy: -3.9571901883966056
Energy: -3.595724608440415
Energy: -4.030929697151712
Energy: -3.868165177125698
Energy: -3.916273271162925
Energy: -3.556203730778052
Energy: -3.982486873935193
Energy: -3.467602769266414
Energy: -3.8672951864877674
Energy: -3.6218398969102
Energy: -3.905088123444441
Energy: -3.811136846439916
Energy: -3.92584550637378
Energy: -3.4639052401718846
Energy: -3.887816650528309
Energy: -3.85978056012825
Energy: -3.86779145406717
Energy: -3.911873612188427
Energy: -3.967273254191134
Energy: -3.3454819525740813
Energy: -3.9422644639250493
Energy: -3.766586504819279
Energy: -3.932267982486006
Energy: -3.4223315105332417
Energy: -3.90560516270226
Energy: -3.896596258189813
Energy: -3.905605119673627
Energy: -3.616935229111658
Energy: -3.896171958151629
Energy: -3.6018538356148926
Energy: -3.8591499745834623

minimum gb energy = -4.082648710238707 eV
minimum distance =  2.38819292583895 Angstroms
sigma value = 25


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

Energy: -1.8105629070716154
Energy: -2.876687764204812
Energy: -2.7700271222280755
Energy: -2.838035102112677
Energy: -2.65940634603487
Energy: -3.1582266428935926
Energy: -3.0582586813694204
Energy: -3.1369195838100663
Energy: -2.7332028669068587
Energy: -3.346077542684405
Energy: -2.8114698683287753
Energy: -3.36103707456772
Energy: -2.685621031964847
Energy: -2.7608752788365805
Energy: -2.9671956494520573
Energy: -2.742125461312108
Energy: -2.4947091345298564
Energy: -2.976630778926781
Energy: -2.87256690151537
Energy: -2.9870303397594413
Energy: -2.658922478117168
Energy: -2.948132460050926
Energy: -2.8275967729359124
Energy: -2.9184996308763167
Energy: -2.469903506972431
Energy: -3.140620324657018
Energy: -2.9908192284205724
Energy: -3.055284371572247
Energy: -2.9202389785761538
Energy: -3.243878611503002
Energy: -2.6403358659521894
Energy: -3.3135022883521232
Energy: -2.9998232067338697
Energy: -3.2214426581509192
Energy: -2.757239110195873
Energy: -3.1768475766446924
Energy: -2.73534480490316
Energy: -3.193035342589707
Energy: -2.6480273600876023
Energy: -3.244941643155385
Energy: -2.8443702388943404
Energy: -2.930001816565038
Energy: -2.745371079522849
Energy: -3.061508815066123
Energy: -3.1356067865378
Energy: -3.0274977587802017
Energy: -2.6303681885309973
Energy: -3.150957609645428
Energy: -2.8247695191937656
Energy: -3.3942520305004176
Energy: -2.466199174313585
Energy: -3.3371048705139814
Energy: -2.8236221858424475
Energy: -2.9269603931713077
Energy: -2.617364754347439
Energy: -2.8880272971676835
Energy: -3.0380729812148677
Energy: -2.8858865842114456
Energy: -2.8139829640539302
Energy: -2.8528814513372827
Energy: -3.011904251290017
Energy: -3.1193470652503152
Energy: -2.8458495755138444
Energy: -3.240251291258722
Energy: -2.6737543490216362
Energy: -2.903030505196769
Energy: -2.6531927408482443
Energy: -2.9669671089617076
Energy: -2.9886743269646194
Energy: -3.3163420229925413
Energy: -2.7327986290614947
Energy: -3.367316495040579
Energy: -2.846280709189401
Energy: -2.9435173348176913
Energy: -3.0048456213335877
Energy: -3.034295277089405
Energy: -2.6799936130895676
Energy: -2.833992908383457
Energy: -2.492739395500672
Energy: -2.945591726260056
Energy: -2.6990345162317233
Energy: -3.0625281180305812
Energy: -2.72426298072656
Energy: -3.024183992055795
Energy: -2.8518594787505975
Energy: -2.9397731113718835
Energy: -2.831313331196461
Energy: -2.9076324782150493
Energy: -2.594801139779925
Energy: -2.6368517753117535
Energy: -2.4395708906295694
Energy: -2.6853105620943887
Energy: -2.7020742863831955
Energy: -2.8889309130175116
Energy: -2.836954955687871
Energy: -3.0711222944245367
Energy: -2.8240738770742246
Energy: -3.1020088108259274
Energy: -2.8923838242755817
Energy: -3.1374446487351486

minimum gb energy = -3.3942520305004176 eV
minimum distance =  2.36086239054633 Angstroms
sigma value = 9


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

Energy: -2.235251559470651
Energy: -2.9165158945684335
Energy: -2.9290490551757706
Energy: -2.515185493007653
Energy: -2.0582443862212454
Energy: -2.8867798903208306
Energy: -2.9674047368521634
Energy: -2.9252290786626296
Energy: -2.0633067756690746
Energy: -2.8910759284167633
Energy: -2.949926149267539
Energy: -2.9642420571562744
Energy: -2.0086671828105196
Energy: -2.9929315627212363
Energy: -2.931670343784291
Energy: -2.9543555231981995
Energy: -2.8352466047257905
Energy: -2.919459356403246
Energy: -2.8895606383385144
Energy: -2.9452686424656926
Energy: -2.108293491794893
Energy: -2.9709276337356014
Energy: -2.9530217252390836
Energy: -2.9265879014066156
Energy: -2.0479570695368357
Energy: -2.92834260253267
Energy: -3.3048397200576187
Energy: -2.937672037116918
Energy: -2.688143069569803
Energy: -2.762551289734334
Energy: -2.627007888337003
Energy: -2.789414374083231
Energy: -2.6527445157328238
Energy: -2.9478494224642486
Energy: -2.9557915498549847
Energy: -2.9498018025998585
Energy: -2.729377091007116
Energy: -2.4470173917383518
Energy: -2.1364382334768437
Energy: -2.4327467092005595
Energy: -2.9217321100292364
Energy: -2.896406595577767
Energy: -1.9372253912995894
Energy: -3.0023340929998663
Energy: -2.852221789457921
Energy: -2.9479930447083285
Energy: -2.7903306159456145
Energy: -2.9438036331091086
Energy: -2.800930859675117
Energy: -2.790040406194856
Energy: -2.09257051344525
Energy: -2.8665710485893308
Energy: -2.920402122696957
Energy: -3.0418613761575792
Energy: -2.104436106989522
Energy: -2.9636812341892043
Energy: -2.869351647251004
Energy: -2.92862799734406
Energy: -2.861529532251903
Energy: -2.925121240147369
Energy: -2.9198706053417403
Energy: -2.964748883836066
Energy: -2.095918187279204
Energy: -2.9066951346502696
Energy: -3.3431560426288964
Energy: -2.915677310526435
Energy: -2.0361775456987607
Energy: -2.884077110724389
Energy: -3.3187587156798672
Energy: -2.7866775566229185
Energy: -2.7444801408681903
Energy: -2.8077564665094985
Energy: -2.955020622455282
Energy: -2.96389632550745
Energy: -2.6877574586345596
Energy: -2.9674383317212967
Energy: -2.0485318421367595
Energy: -2.8470054660654154
Energy: -2.732760174065806
Energy: -2.8587107260722044
Energy: -2.855733504508345
Energy: -2.909874475822985
Energy: -2.9630698469841645
Energy: -2.8875010267840673

minimum gb energy = -3.3431560426288964 eV
minimum distance =  2.37544967564027 Angstroms
sigma value = 25


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

Energy: -2.8100749521269015
Energy: -2.8583626455169324
Energy: -2.861591011324521
Energy: -3.020842638901848
Energy: -3.016404455717563
Energy: -3.478682342941338
Energy: -2.8894599087816037
Energy: -3.4992432104517066
Energy: -2.826033331537105
Energy: -2.942234361213326
Energy: -3.2279043690905573
Energy: -3.056387446565382
Energy: -2.9769516182752476
Energy: -3.1959977758985616
Energy: -3.0211948474460772
Energy: -3.154458317957475
Energy: -2.967839225331713
Energy: -2.9182846553702793
Energy: -3.248242535777861
Energy: -2.9539322583287455
Energy: -3.1818744508218857
Energy: -2.850300631116856
Energy: -3.172257358417865
Energy: -3.0196204670590787
Energy: -2.9323406270449253
Energy: -3.237343929071115
Energy: -3.10681252172664
Energy: -3.242628342094898
Energy: -3.0258589938390448
Energy: -3.2287035415977456
Energy: -3.1991305925228843
Energy: -3.166634151296294
Energy: -3.34110360856982
Energy: -2.558153718834371
Energy: -3.1169204302175033
Energy: -2.564207591139145
Energy: -2.9964050406562714
Energy: -3.0857977121081888
Energy: -2.9473466588523123
Energy: -3.0078739498021565
Energy: -3.474400112209455
Energy: -3.455158957251386
Energy: -2.9377821837335083
Energy: -3.382691495221304
Energy: -3.114535159185466
Energy: -3.3649461597775248
Energy: -2.9095007371972716
Energy: -3.3298793207952126
Energy: -3.134557306690373
Energy: -3.1396858882537524
Energy: -2.9954716770438874
Energy: -3.157835834445274
Energy: -3.117560688539198
Energy: -3.1528882332192185
Energy: -3.1684519546257497
Energy: -3.171901639528131
Energy: -3.299227361736597
Energy: -3.3714757816904815
Energy: -2.9188479910407805
Energy: -3.333801508561729
Energy: -3.032212729070471
Energy: -3.132229611752668
Energy: -3.2102830168863195
Energy: -3.1805283749062094
Energy: -3.02491667430685
Energy: -2.918234981076055
Energy: -3.1655105916740682
Energy: -2.891873765182469

minimum gb energy = -3.4992432104517066 eV
minimum distance =  2.39210843673439 Angstroms
sigma value = 17


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

Energy: -3.374780505816225
Energy: -3.890807041946347
Energy: -3.6485627929678865
Energy: -3.5795007503215674
Energy: -3.486353086376931
Energy: -3.888507348602003
Energy: -4.063275238996715
Energy: -4.015046148019616
Energy: -3.6001724451325843
Energy: -3.648356497642462
Energy: -3.786152689228732
Energy: -3.6338491538081534
Energy: -3.7431047209828026
Energy: -4.165921662667957
Energy: -3.933313082888211
Energy: -4.086392507599565
Energy: -3.6329769928603506
Energy: -3.9816328646314227
Energy: -3.6010440662588756
Energy: -4.034835342627705
Energy: -3.6166714814642273
Energy: -3.817454932156355
Energy: -3.6915922863263306
Energy: -3.747972798674598
Energy: -3.6153367837094006
Energy: -3.8563815617830204
Energy: -3.573484313140957
Energy: -3.8824814421609695
Energy: -4.138277265899518
Energy: -3.7549654060934796
Energy: -3.5856871896952254
Energy: -3.630873185557388
Energy: -4.156784525378629
Energy: -4.005688576327822
Energy: -3.4319712274527387
Energy: -4.082053445506247
Energy: -4.113020447976726
Energy: -4.1428472496181215
Energy: -3.638051760628299
Energy: -4.115598161986726
Energy: -4.0998515298704765
Energy: -4.055452026232483
Energy: -3.5320075892658305
Energy: -4.063778464006296
Energy: -3.7716800600413714
Energy: -3.8870589042854315
Energy: -3.833111310917836
Energy: -3.724747192478126
Energy: -3.7487398685433053
Energy: -3.702831677259992
Energy: -3.9147625175735605
Energy: -3.7079892076220573
Energy: -3.688510042555934
Energy: -3.939514968046525
Energy: -3.8201398166330804
Energy: -3.890459383674942
Energy: -3.506519692447161
Energy: -4.132962532653235
Energy: -4.018717526622379
Energy: -4.0823589987560815
Energy: -3.4968328892544043
Energy: -3.871384464297268
Energy: -3.865976361043586
Energy: -3.960606508764725
Energy: -3.5604905761661216
Energy: -3.922645848928936
Energy: -3.9717591536543027
Energy: -3.9251700905754907
Energy: -3.6889910167987003
Energy: -3.902685523880522
Energy: -3.6353066475216895
Energy: -3.921154945979537
Energy: -3.7875960868405483
Energy: -3.718200171737076
Energy: -3.4741522166544283
Energy: -3.887642940567906
Energy: -4.002145813525964
Energy: -4.022010570680699
Energy: -3.631694788112342
Energy: -4.05498070647331
Energy: -3.834677932846837
Energy: -3.7500824247222777
Energy: -3.5880417622762004
Energy: -3.8092209534256765
Energy: -3.9586735992061812
Energy: -3.78772136214542
Energy: -3.6324728031233136
Energy: -3.740857265807527
Energy: -3.9334946710309344
Energy: -3.812716182542362
Energy: -3.631632744107681
Energy: -3.988293647572033
Energy: -3.600812216401466
Energy: -3.7779017362766725
Energy: -3.612512434372795
Energy: -3.733074588112067
Energy: -3.640229142608938
Energy: -4.132167826014698
Energy: -3.360046409635297
Energy: -4.102593868281707
Energy: -3.555293915839957
Energy: -3.770267630533437
Energy: -3.634818940376886
Energy: -3.6262323819969438
Energy: -3.7314741774509286
Energy: -3.9312082853601127
Energy: -3.6766412867392084
Energy: -3.9945329164843466
Energy: -3.5269719088691303
Energy: -3.5669599341020475
Energy: -3.4222466753778447
Energy: -3.5614758772590243
Energy: -3.4508340428393693
Energy: -3.675644861462947
Energy: -3.653622739332679
Energy: -3.5624370448913862
Energy: -3.6936993173936936
Energy: -3.734150690269147
Energy: -3.677752437146969
Energy: -3.802897297248375

minimum gb energy = -4.165921662667957 eV
minimum distance =  2.38422898099222 Angstroms
sigma value = 53


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

Energy: -2.469275462017382
Energy: -3.8254209573758664
Energy: -3.848142484824953
Energy: -2.4261490941930277
Energy: -3.5687633776424197
Energy: -3.604079146357583
Energy: -3.531643545831476
Energy: -3.5986153629667643
Energy: -3.6797439851279576
Energy: -3.6437295700908945
Energy: -3.5857432306954338
Energy: -3.574052300872468
Energy: -3.336180216826452
Energy: -3.576247870390732
Energy: -3.5747119275790964
Energy: -3.545448112701979
Energy: -3.338646798616295
Energy: -3.815040759985718
Energy: -3.887466390577119
Energy: -3.784087370206833
Energy: -3.298238698131439
Energy: -3.564207250729697
Energy: -3.634786618941394
Energy: -3.659876694066627
Energy: -3.827908279848576
Energy: -3.652091319850473
Energy: -4.260601794487569
Energy: -3.650331933782498
Energy: -3.632011209157591
Energy: -3.590034967561493
Energy: -4.184291157000571
Energy: -3.5492426368124974
Energy: -3.552243542639706
Energy: -3.568192293186069
Energy: -3.656934097150756
Energy: -3.627795859798937
Energy: -3.5779656459041145
Energy: -3.605103388888986
Energy: -3.284739364955935
Energy: -3.620234953384301
Energy: -3.592471840263126
Energy: -3.5625258654021716
Energy: -3.256479975643465
Energy: -3.6067050605781215
Energy: -3.580530806308913
Energy: -3.563082142036272
Energy: -3.331692877826778
Energy: -3.5871940186721982
Energy: -4.222886838577197
Energy: -3.690974725422598
Energy: -3.600269157691743
Energy: -3.617282544076781

minimum gb energy = -4.260601794487569 eV
minimum distance =  2.36894832840815 Angstroms
sigma value = 9


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

Energy: -4.3062508586897055
Energy: -4.665415390259277
Energy: -4.603213100590319
Energy: -4.279100466192331
Energy: -4.900894942089598
Energy: -4.607827693601908
Energy: -4.5844241205373235
Energy: -4.607854138863824
Energy: -4.466546984867669
Energy: -4.6384226807274365
Energy: -4.549629651278931
Energy: -4.710273472986882
Energy: -4.649426367199095
Energy: -4.6339614291843665
Energy: -4.636834617213193
Energy: -4.633691691090274
Energy: -4.722180328542779
Energy: -4.447645616782093
Energy: -4.660823416360729
Energy: -4.44765473287618
Energy: -4.491535962846272
Energy: -4.651383436488238
Energy: -4.304010700045733
Energy: -4.796747303484614
Energy: -4.554283456990613
Energy: -4.66411760396185
Energy: -4.055554283993294
Energy: -4.6641157282182615
Energy: -4.481231137544854
Energy: -4.844701996123523
Energy: -4.151015660877294
Energy: -4.712658120304691
Energy: -4.705745435844682
Energy: -4.751006688308441
Energy: -4.969027632435514
Energy: -4.631607030419382
Energy: -4.527976277340071
Energy: -4.968516150543651
Energy: -5.022861219596883
Energy: -5.085727281504025
Energy: -4.613920944288567
Energy: -4.998396109042111
Energy: -4.956472413324736
Energy: -5.000303923352745
Energy: -4.6194909681552465
Energy: -4.683618933952383
Energy: -4.667727983522566
Energy: -4.822294485523919
Energy: -4.310573332213531
Energy: -4.862004700630441
Energy: -4.7807965397342125
Energy: -4.744990732828247
Energy: -4.160339662185734
Energy: -4.7211854565637354
Energy: -4.5171459827144425
Energy: -4.606836745845172
Energy: -4.566151599891288
Energy: -4.690199631568049
Energy: -4.676396664506123
Energy: -4.848154779847315
Energy: -4.532739916920237
Energy: -4.7697804474785235
Energy: -4.712110269673375
Energy: -4.6831293825213605
Energy: -4.7833702477401205
Energy: -4.805945550172397
Energy: -4.655916548009872
Energy: -4.973611905453896
Energy: -4.890429699321346
Energy: -4.5657701864666285
Energy: -4.244055165970598
Energy: -4.900577978339196
Energy: -4.727205461442526
Energy: -4.796871491160964
Energy: -4.77570902510266
Energy: -4.701253948632141
Energy: -4.694515085509534
Energy: -4.486468906622447
Energy: -4.615661026490022
Energy: -4.4874464737104836
Energy: -4.739479009036127
Energy: -4.511248277965798
Energy: -4.738956033056825
Energy: -4.800971830670127
Energy: -4.272144955378832
Energy: -4.67836094109175
Energy: -4.562018476120218
Energy: -4.725338776451113
Energy: -4.1413693757112915
Energy: -4.52534783908437
Energy: -4.61527007715111
Energy: -4.525380040647402
Energy: -4.622365009963024
Energy: -4.686462566434078
Energy: -4.661813464547742
Energy: -4.718440405697218
Energy: -4.455948923976641
Energy: -4.750105192967228
Energy: -4.726470294859743
Energy: -4.749901932173489
Energy: -4.3967812376536
Energy: -4.813400911060819
Energy: -4.836249000115579
Energy: -4.884132599398383
Energy: -4.493096703718848
Energy: -4.539870580559543
Energy: -4.651348655801127
Energy: -4.545796940882129
Energy: -4.666142272049387
Energy: -4.812175323751182
Energy: -4.148548771365395
Energy: -4.5861110605103725
Energy: -4.73893013730219
Energy: -4.5203889996210656
Energy: -4.229957795366632
Energy: -4.520388997576634
Energy: -4.679789630413563
Energy: -4.700524014369081
Energy: -4.174599371475448
Energy: -4.735662903009229
Energy: -4.962675293885227
Energy: -4.773858305573245
Energy: -4.443044644732173
Energy: -4.58831653858103
Energy: -4.928570086775833
Energy: -4.653415221063308
Energy: -4.889281753404795
Energy: -4.65341605438169
Energy: -4.975769978156251
Energy: -4.601575172432217
Energy: -4.620218038705012
Energy: -4.801530057135092
Energy: -4.990271510437786
Energy: -4.725115748341562
Energy: -4.581233253293103
Energy: -4.67249953856867
Energy: -4.3770461768348525
Energy: -4.608190550314611
Energy: -4.725305518624898
Energy: -4.603364247071081

minimum gb energy = -5.085727281504025 eV
minimum distance =  2.41104224140159 Angstroms
sigma value = 73


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

Energy: -2.066390411579691
Energy: -2.7871760979851983
Energy: -2.8084754482656393
Energy: -2.399390745340131
Energy: -2.5534086151993263
Energy: -2.6435097976165967
Energy: -2.641240853323895
Energy: -2.701930212259219
Energy: -2.6038516386706574
Energy: -2.5894054034682243
Energy: -2.631749076872317
Energy: -2.672138526478901
Energy: -2.6940834736255814
Energy: -2.5714280800277276
Energy: -2.7837408313005336
Energy: -2.5114291389098438
Energy: -2.7008984205277695
Energy: -2.651885629123564
Energy: -2.676945664009246
Energy: -2.572637446797402
Energy: -2.6781567425455886
Energy: -2.7979438460292596
Energy: -2.911869904228987
Energy: -2.730366979179008
Energy: -2.825765482783184
Energy: -2.821515001296738
Energy: -2.57907510141826
Energy: -2.8321017995920577
Energy: -2.5604525580161535
Energy: -2.6727403097513154
Energy: -2.376450812034645
Energy: -2.670398592088728
Energy: -2.5771180552821167
Energy: -2.7829958902836975
Energy: -2.9187931766604187
Energy: -2.8074731858331208
Energy: -2.6462790417152844
Energy: -2.9154842829039747
Energy: -2.8916871505394917
Energy: -2.9153524729312457
Energy: -2.7327368974145854
Energy: -2.910253405825642
Energy: -2.9233583000040544
Energy: -2.8969997645659755
Energy: -2.5165500786634487
Energy: -2.7177654204920167
Energy: -2.7593691209576354
Energy: -2.7313799545645003
Energy: -2.476859112184317
Energy: -2.770793497260263
Energy: -2.7322192426984775
Energy: -2.7683373001870972
Energy: -2.6011422795793075
Energy: -2.7491667799021413
Energy: -2.756576889276559
Energy: -2.780281995263347
Energy: -2.712164438675584
Energy: -2.7150842105838167
Energy: -2.711751297249049
Energy: -2.6066007963770192
Energy: -2.7060473815869592
Energy: -2.7957401049628148
Energy: -2.54193801722514
Energy: -2.709167988128578
Energy: -2.7845779295542017
Energy: -2.780424237603201
Energy: -2.9778364749344477
Energy: -2.7956404212814494
Energy: -2.7346001511328106
Energy: -2.714171610388689
Energy: -2.4208638394861937
Energy: -2.779435210050884
Energy: -2.9037917193386
Energy: -2.9028430391385514
Energy: -2.9014179259638637
Energy: -2.903860664292141
Energy: -2.8862678349213398
Energy: -2.9123798660388824
Energy: -2.7417112906684644
Energy: -2.8797808962793154
Energy: -2.8377318763019694
Energy: -2.7539775234169177
Energy: -2.6331440873979295
Energy: -2.7757538170590723
Energy: -2.36312997614334
Energy: -2.8141408461064166
Energy: -2.6146460858563385
Energy: -2.7592710156292446

minimum gb energy = -2.9778364749344477 eV
minimum distance =  2.39915228604837 Angstroms
sigma value = 7


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

Energy: -3.8205024137598524
Energy: -4.192382885328954
Energy: -4.191851227115245
Energy: -4.3068169897376105
Energy: -4.153747112746995
Energy: -4.095818354081738
Energy: -4.175786385910686
Energy: -4.095718538929023
Energy: -4.1538908175591756
Energy: -4.044715902698162
Energy: -4.201842999089966
Energy: -4.289802507577803
Energy: -4.014681731524495
Energy: -4.348144728625429
Energy: -3.730379016675433
Energy: -4.360659175978677
Energy: -4.288643419862597
Energy: -4.10505028139099
Energy: -4.136082987284701
Energy: -4.032781565392816
Energy: -4.1456846582538605
Energy: -4.129152184726414
Energy: -4.04187636821655
Energy: -4.209665113860172
Energy: -4.071310898468725
Energy: -4.140108622503424
Energy: -4.211943531786732
Energy: -4.141899983334382
Energy: -3.885524025478413
Energy: -4.132795553789865
Energy: -3.9134468117430856
Energy: -4.094518788061323
Energy: -3.9239884320375027
Energy: -3.8873987979466946
Energy: -3.861395517954339
Energy: -3.8873657636394086
Energy: -3.6845332031103393
Energy: -4.011713000778608
Energy: -4.16319945643517
Energy: -4.04220031628136
Energy: -4.028183696294234
Energy: -3.4477401595184225
Energy: -3.456678703432699
Energy: -3.357249061401231
Energy: -3.9907661385832913
Energy: -4.134594691309732
Energy: -4.1025553465763265
Energy: -4.052431714454803
Energy: -4.092741168778916
Energy: -4.054188539080534
Energy: -4.0538543966473535
Energy: -4.049472724067923
Energy: -4.155567678036459
Energy: -4.0526528651627105
Energy: -3.9170322949503937
Energy: -4.114442149205984
Energy: -3.889028530113063
Energy: -4.0785038227129204
Energy: -4.263709039000481
Energy: -3.9915383819605457
Energy: -4.038562444235628
Energy: -4.116322755961986
Energy: -4.131204731065485
Energy: -4.158837616524971
Energy: -4.126508064310921
Energy: -4.099568320578471
Energy: -3.961371973942084
Energy: -4.098531044340874
Energy: -4.160556950407779
Energy: -4.168012110918545
Energy: -4.341755393360506
Energy: -4.109237913243647
Energy: -4.000453064003816
Energy: -4.287386334892368
Energy: -4.00547867624176
Energy: -4.299436802395877
Energy: -4.205184369454217
Energy: -4.351790200508995
Energy: -3.739484388023583
Energy: -4.317143441272659
Energy: -3.699738140061797
Energy: -3.996921714464752
Energy: -4.031132105713929
Energy: -3.9697299712999716
Energy: -4.147580144288218
Energy: -4.100407764499655
Energy: -4.181418167643161
Energy: -4.226060187375386
Energy: -3.7497326904799455
Energy: -4.055898389763857
Energy: -3.876116869845743
Energy: -3.965742960369583
Energy: -4.218751172386596
Energy: -4.020790724325629
Energy: -3.8012745474151846
Energy: -4.17955967215532
Energy: -4.032852101255535
Energy: -4.489162338397082
Energy: -3.5953827902761843
Energy: -4.4908893763423166
Energy: -4.14677550455505
Energy: -4.068272379421278
Energy: -3.966253970423997
Energy: -4.065085451506203
Energy: -3.82207268070352
Energy: -4.04071973197866
Energy: -3.9507521270325445
Energy: -3.985251382520693
Energy: -3.9145478077436096
Energy: -4.467749611906479
Energy: -4.170539648669362
Energy: -4.5628273470825755
Energy: -4.017023696405081
Energy: -4.556073899420586
Energy: -4.1555990788453805
Energy: -4.484614690971825
Energy: -4.1447826214314105
Energy: -4.0859983936280395
Energy: -3.926939297033225
Energy: -4.09119131993703
Energy: -3.895286182110352
Energy: -4.044823822421736
Energy: -3.8622840543296997
Energy: -4.038539536060743

minimum gb energy = -4.5628273470825755 eV
minimum distance =  2.40235216564045 Angstroms
sigma value = 29


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

Energy: -2.2390083156409197
Energy: -3.4419073105532796
Energy: -3.427739140582889
Energy: -3.1465450996587037
Energy: -3.3105025245632747
Energy: -3.4224347252303233
Energy: -3.4954769483069934
Energy: -3.4007188269367927
Energy: -3.2562996372338393
Energy: -3.265754697770397
Energy: -2.7665566781018454
Energy: -3.1949712802920005
Energy: -3.3138841573240616
Energy: -3.243280986845568
Energy: -3.145679001714795
Energy: -3.202396708095045
Energy: -3.297854871001244
Energy: -3.263722131777138
Energy: -3.290728741383617
Energy: -3.205398862682306
Energy: -3.512706594711559
Energy: -3.4253207179416822
Energy: -3.43766261284372
Energy: -3.4063397702785307
Energy: -3.479135402433659
Energy: -3.496919157886336
Energy: -2.9546090391179898
Energy: -3.490798239847844
Energy: -3.424341657407027
Energy: -3.500123045233075
Energy: -3.433294954849213
Energy: -3.5246560328078567
Energy: -3.3340611574479486
Energy: -3.409232583970649
Energy: -3.443658769440947
Energy: -3.4274590976634203

minimum gb energy = -3.5246560328078567 eV
minimum distance =  2.40291944843348 Angstroms
sigma value = 5


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

Energy: -3.793365870975544
Energy: -3.9433583387803957
Energy: -3.89829990390732
Energy: -4.068711590523593
Energy: -4.276805802822763
Energy: -4.220100332875086
Energy: -4.290016529775531
Energy: -4.062439318350235
Energy: -4.3365232517140395
Energy: -4.266488492389102
Energy: -4.271495785914143
Energy: -4.312355088641579
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Energy: -4.191279346081885
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Energy: -4.450068309359747
Energy: -4.128060956445374
Energy: -4.47776570956501
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Energy: -4.301180644902304
Energy: -4.300315547616213
Energy: -4.416313115734967
Energy: -4.4884550097199405
Energy: -4.107777824292692
Energy: -4.233682973121049
Energy: -4.156393367275383
Energy: -4.498650325180931
Energy: -4.493107059120423
Energy: -4.26171900534695
Energy: -4.423313433296002
Energy: -4.460889181376163
Energy: -4.3343625905268155
Energy: -4.107854300511599
Energy: -4.18946993637816
Energy: -4.214072212821833
Energy: -4.176935798042209
Energy: -3.993632780150068
Energy: -4.103362490636657
Energy: -4.138184919455099
Energy: -4.223493313302967
Energy: -4.313004108819602
Energy: -4.12129014482815
Energy: -4.1557372781306325
Energy: -4.3115802122170575
Energy: -4.643211543962188
Energy: -4.3593099586167785
Energy: -4.363767169161119
Energy: -4.240224540796554
Energy: -4.006700554473976
Energy: -4.248823855069667
Energy: -4.2603300370618
Energy: -4.20700214124925
Energy: -4.355965365573316
Energy: -4.2322611455218535
Energy: -4.136143682339549
Energy: -4.387034451338325
Energy: -4.406326334056863
Energy: -4.302721080115376
Energy: -4.05191554026546
Energy: -4.201110118144037
Energy: -3.936782034621211
Energy: -4.2012676661637816

minimum gb energy = -4.745222380248336 eV
minimum distance =  2.39554690972104 Angstroms
sigma value = 1


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

Energy: -3.409759591808683
Energy: -3.003821629416356
Energy: -3.0124777945160504
Energy: -3.8333973543571216
Energy: -2.9778263057172545
Energy: -3.240337432979315
Energy: -3.0358273812949945
Energy: -3.3283525777041305
Energy: -2.9786608233592395
Energy: -3.1684171114034547
Energy: -2.856831552360947
Energy: -3.11746358690982
Energy: -3.111577920820172
Energy: -3.118192055536974
Energy: -3.6692681627511368
Energy: -3.1413147529086443
Energy: -3.150470971528345
Energy: -3.2351077878570886
Energy: -2.7089957874142154
Energy: -3.163675394635179
Energy: -3.1131803943615703
Energy: -3.1509368398878137
Energy: -2.835795914173349
Energy: -3.1312183733234233
Energy: -3.159274682119269
Energy: -3.1633615079955923
Energy: -2.879336959964854
Energy: -3.119021513742183
Energy: -2.9980195237076694
Energy: -3.1448826811138195
Energy: -2.706540045880604
Energy: -3.1235051634896163
Energy: -3.017387954059065
Energy: -3.28538042425093
Energy: -3.1151732787131863
Energy: -3.2910262774875783
Energy: -3.310265820350719
Energy: -2.8905271420222287
Energy: -2.966421683456485
Energy: -2.966154011434943
Energy: -3.0064008344822133
Energy: -3.3446017676841358
Energy: -2.9710601425715906
Energy: -3.332359583753446
Energy: -3.008022308225724
Energy: -3.1984571315430337
Energy: -3.0024790604756704
Energy: -3.1157761263411223
Energy: -3.0123219556829666
Energy: -3.116988259065253
Energy: -3.3921060834593293
Energy: -3.1081035815497016
Energy: -2.971226713958613
Energy: -3.3597382883093907
Energy: -2.928797745001284
Energy: -3.326737839798296
Energy: -3.632232881986844
Energy: -3.085374179930864
Energy: -2.9942341700167483
Energy: -3.1724240044501104
Energy: -3.639705535828334
Energy: -3.1272868321296174
Energy: -3.177535541676731
Energy: -3.153869221082753
Energy: -2.84384320917596
Energy: -3.092181106519137
Energy: -2.7492507237832053
Energy: -3.065566587517703
Energy: -2.7743298375995242
Energy: -3.0833534348759097
Energy: -3.125855934019824
Energy: -3.0859495373386636
Energy: -2.897043661339076
Energy: -3.0926199520256183
Energy: -2.9683327511107187
Energy: -3.005429044303846
Energy: -2.9861358315672657
Energy: -3.1143069543688493
Energy: -2.969477075481079
Energy: -3.159509465653843
Energy: -2.5415042957001974
Energy: -2.52137705348916
Energy: -3.270667582767026
Energy: -2.50141386550054
Energy: -2.946820373021174
Energy: -3.35173548496282
Energy: -3.286322021050907
Energy: -3.2804578405981637
Energy: -2.9856787294413083
Energy: -3.373696665915642
Energy: -2.9830593777633796
Energy: -3.312160879502063
Energy: -3.391138760519603
Energy: -3.1096505904731275
Energy: -3.119848455430946
Energy: -3.065905198277812

minimum gb energy = -3.8333973543571216 eV
minimum distance =  2.37414382295469 Angstroms
sigma value = 17


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

Energy: -4.840047041127295
Energy: -5.137236056128532
Energy: -5.081063122868009
Energy: -5.050769797077829
Energy: -5.285941884978074
Energy: -5.100116148955986
Energy: -5.574515250274089
Energy: -4.973863335330431
Energy: -4.985308165906794
Energy: -4.8030855758105115
Energy: -5.382337427094331
Energy: -4.768160946368026
Energy: -5.067080868343703
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Energy: -5.099580738797344
Energy: -4.967874949507934
Energy: -4.865943419382078
Energy: -5.395994027356134
Energy: -5.59868412119312
Energy: -5.446204556513103
Energy: -5.5363986778707694
Energy: -5.548197058834275
Energy: -5.326005721523419
Energy: -5.772727572838145
Energy: -5.5853538287508595
Energy: -5.74661295246001
Energy: -5.789711585766425
Energy: -5.577613415174556
Energy: -5.511430287195796
Energy: -5.7657423245125825
Energy: -5.272037727384807
Energy: -5.728807306862412
Energy: -5.489547997807174
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Energy: -5.201140518223722
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Energy: -5.042657318029602
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Energy: -5.44009743450019
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Energy: -4.9755238906641255
Energy: -5.0570217900387355
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Energy: -5.314917198384396
Energy: -4.813027182375375
Energy: -5.106691616553517
Energy: -4.964315266505456
Energy: -4.80993728007012
Energy: -4.919563725539718
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Energy: -5.659254506983058
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Energy: -5.866194508431155
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Energy: -5.366830582658725
Energy: -5.3987970158623
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Energy: -5.4389264454806066
Energy: -5.33990463230255
Energy: -5.268345549505713
Energy: -5.089528898588718
Energy: -5.465931083575038
Energy: -5.361641553958298
Energy: -5.447430399041456
Energy: -5.133218883888333
Energy: -5.474511571657676
Energy: -5.108431134953549
Energy: -5.007626851475182
Energy: -5.086318220335387
Energy: -5.007497812015412
Energy: -5.1541298437919
Energy: -5.0644182447781425
Energy: -5.2792007862301675
Energy: -5.145323752599295
Energy: -5.252977505851558
Energy: -5.294095737750191
Energy: -5.546330390322408
Energy: -5.320295099850174
Energy: -5.076284282572379
Energy: -4.848987389487001
Energy: -5.27489413974437
Energy: -4.848988664366017
Energy: -5.099111137911115
Energy: -4.942880061939886
Energy: -5.5000165385237
Energy: -4.942880078391435
Energy: -5.118255096404796
Energy: -5.395560588666574
Energy: -5.377573826405488
Energy: -5.292969835429266
Energy: -5.437759821737845
Energy: -5.370294830501067
Energy: -5.200953870352573
Energy: -5.445828025298594
Energy: -5.7859599955344665
Energy: -5.4345833985107435
Energy: -5.262125790181909
Energy: -5.249166009402446
Energy: -5.794673883358531
Energy: -5.664317093930093
Energy: -5.680010819810661
Energy: -5.598671687926946
Energy: -5.6839853984000595
Energy: -5.614871556467902
Energy: -5.528104279258344
Energy: -5.692208941704445
Energy: -5.0886301195201735
Energy: -5.5507914932137
Energy: -5.497302432683224
Energy: -5.725624876914901
Energy: -5.031695679188913
Energy: -4.912062735709166
Energy: -5.473822030648671
Energy: -4.91199210177741
Energy: -5.0541307489633125
Energy: -5.091636624085177
Energy: -5.3052999577269055
Energy: -5.091564754396554
Energy: -5.056566792924129
Energy: -4.901110126270782
Energy: -5.523312531169089
Energy: -4.901110092344295
Energy: -5.401049003538509
Energy: -5.344602055413377
Energy: -5.544010884144903
Energy: -5.321235022103749

minimum gb energy = -5.866194508431155 eV
minimum distance =  2.40472280077223 Angstroms
sigma value = 89


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

Energy: -2.04656670825382
Energy: -2.5955171160823496
Energy: -2.5302927004021427
Energy: -2.4854899178254914
Energy: -2.8402894320376237
Energy: -2.977589718403355
Energy: -2.934510931251897
Energy: -3.0776579310675642
Energy: -2.874026532693777
Energy: -3.0074620841759145
Energy: -3.0016339427884033
Energy: -3.034339524467765
Energy: -3.0174945333191907
Energy: -3.0461709983789524
Energy: -2.8426697690858713
Energy: -3.015131343221913
Energy: -2.972640169738002
Energy: -2.871655781655951
Energy: -3.0229345865764605
Energy: -2.930850435571039
Energy: -2.7586576133995093
Energy: -2.62379876009539
Energy: -2.831204133219267
Energy: -2.7296989741427455
Energy: -2.6519999157953915
Energy: -2.6388861661440046
Energy: -2.515096639097046
Energy: -2.6176080274358617
Energy: -2.758081725171446
Energy: -2.8609964749353622
Energy: -2.827026351072527
Energy: -2.7696198164349473
Energy: -2.9000474307653907
Energy: -3.011359015216428
Energy: -2.985082631527579
Energy: -3.048777391431485
Energy: -2.8389480096000015
Energy: -3.009448471451938
Energy: -2.886638331600383
Energy: -3.00620052728037
Energy: -2.920536211926572
Energy: -3.0555801856364324
Energy: -2.973330640963654
Energy: -3.0616181362589114
Energy: -2.8316341923994806
Energy: -2.8938855331368036
Energy: -3.2412262228301096
Energy: -2.8802240517868403
Energy: -3.1493211000007544
Energy: -3.013920326074018
Energy: -3.0665422295074123
Energy: -2.982239885593172
Energy: -2.8978537492624215
Energy: -2.7251324351729003
Energy: -2.8332606668170706
Energy: -2.6793877425973185
Energy: -3.181805013937255
Energy: -2.899389303100743
Energy: -2.926180385809937
Energy: -2.962177423071742

minimum gb energy = -3.2412262228301096 eV
minimum distance =  2.37951387203821 Angstroms
sigma value = 13


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

Energy: -4.148189608898934
Energy: -3.7269483193189
Energy: -4.165272079618393
Energy: -4.597724045739309
Energy: -4.928537554173022
Energy: -4.967518548499756
Energy: -4.861504985072973
Energy: -4.948338716007244
Energy: -4.891469130760154
Energy: -5.238056249358214
Energy: -4.53922665753321
Energy: -5.1625199678678815
Energy: -5.226477765373424
Energy: -5.157829796121089
Energy: -4.636765776862558
Energy: -5.157829780220011
Energy: -4.69534327532125
Energy: -4.484670407572195
Energy: -4.448130064236827
Energy: -4.601631682086451
Energy: -4.664472552951966
Energy: -4.9434653080251785
Energy: -4.464262970729441
Energy: -4.939928102647547
Energy: -4.663060000099424
Energy: -4.667230157469959
Energy: -4.507670407545006
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Energy: -4.734305196323693
Energy: -4.5466699567964755
Energy: -5.038493945912859
Energy: -4.507203780921194
Energy: -4.578298542304732
Energy: -4.857926688985326
Energy: -4.544521240341384
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Energy: -4.441107499577224
Energy: -5.075513554949971
Energy: -4.17583703573853
Energy: -4.862095328342406
Energy: -4.538022505990163
Energy: -4.8382322641429685
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Energy: -5.093570773703087
Energy: -5.132845898443672
Energy: -5.093570772989412
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Energy: -5.139260114305836
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Energy: -4.792579017297635
Energy: -5.113786724793342
Energy: -4.793461546562005
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Energy: -4.78217540480877
Energy: -4.753976478025574
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Energy: -4.050842132714727
Energy: -5.113630611882888
Energy: -4.7256158906325725
Energy: -5.113630701534297
Energy: -4.73849296601864
Energy: -4.642864852187147
Energy: -5.246256708058398
Energy: -4.795451687200544
Energy: -4.2440862432627044
Energy: -4.640797779110142
Energy: -4.6941787023681805
Energy: -4.571939286303986
Energy: -4.16491527234612
Energy: -4.866769750716008
Energy: -4.699404732331743
Energy: -5.0227807481871345
Energy: -4.724414399231075
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Energy: -4.676251673745135
Energy: -4.864698382638893
Energy: -4.942739101080349
Energy: -4.9561566513821935
Energy: -4.94449328793844
Energy: -4.86503264462289
Energy: -4.963015970280113
Energy: -4.971361137918411
Energy: -4.850235905656779
Energy: -4.362155691176627
Energy: -4.823509644314641
Energy: -4.326761906608941
Energy: -4.75546766655629
Energy: -4.186781514938356
Energy: -4.839478414363456
Energy: -4.219956213158736
Energy: -4.790077756022715
Energy: -4.383285615483344
Energy: -5.137336477630639
Energy: -4.5972060616275146
Energy: -5.137335266282151
Energy: -4.586923756835543
Energy: -5.1775413785657545
Energy: -4.78575723075862
Energy: -5.177910589018049
Energy: -5.230517354324712
Energy: -5.118159340509214
Energy: -4.326001923983398
Energy: -5.118159490517524
Energy: -4.397801471353324
Energy: -4.759943673766315
Energy: -4.763179510028912
Energy: -4.759942159939263
Energy: -4.390802975527213
Energy: -4.394978094071213
Energy: -4.818527636868117
Energy: -4.437128457571641
Energy: -5.106503795607229
Energy: -4.336897899326425
Energy: -4.16327326766573
Energy: -4.313932503008106
Energy: -4.445379972993176
Energy: -4.699211149454307
Energy: -4.491358532475804
Energy: -4.7099028357329535

minimum gb energy = -5.246256708058398 eV
minimum distance =  2.38995315500855 Angstroms
sigma value = 37


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

Energy: -2.0625462038680356
Energy: -2.2803865567256607
Energy: -2.2942590931123497
Energy: -2.010623365497454
Energy: -2.4579699056034494
Energy: -2.6348020097346048
Energy: -2.5972900075834073
Energy: -2.657146172768745
Energy: -2.401832066586497
Energy: -2.455575645444806
Energy: -2.864084630440478
Energy: -2.448368648840034
Energy: -2.47603254990643
Energy: -2.4976575105498857
Energy: -2.664016423071339
Energy: -2.5022714858193997
Energy: -2.7434628475958847
Energy: -2.912477724176889
Energy: -2.670304312655963
Energy: -2.965451775738975
Energy: -2.691464463821739
Energy: -2.777737048433844
Energy: -2.585621148343798
Energy: -2.732252520391426
Energy: -2.806923545652517
Energy: -2.773264395519501
Energy: -2.831701937542671
Energy: -2.734152847661873
Energy: -2.5591192086966754
Energy: -2.8495193676089303
Energy: -2.686019684756279
Energy: -2.9000323113621813
Energy: -2.844407858909426
Energy: -2.9738226518507593
Energy: -2.8011678561096214
Energy: -2.9452815590216628
Energy: -3.0463870021331765
Energy: -2.9947032347295255
Energy: -2.739438620229937
Energy: -3.0185746600270815
Energy: -2.62761079441446
Energy: -2.898959854489092
Energy: -3.2077302221493276
Energy: -2.9190468484905145
Energy: -2.84387254974611
Energy: -2.911475182031809
Energy: -2.6775224507838895
Energy: -2.890764756606044
Energy: -2.66499499926073
Energy: -2.733909224107051
Energy: -2.663883810500474
Energy: -2.7008921604799223
Energy: -2.6004355147852114
Energy: -2.893289885171866
Energy: -2.7284829202346663
Energy: -2.8349981170628067
Energy: -2.601263880328906
Energy: -2.5148733302517874
Energy: -2.348490566318587
Energy: -2.465217062869408
Energy: -2.5381335373373353
Energy: -2.4269372935196163
Energy: -2.361358867630907
Energy: -2.458334860420609
Energy: -2.628732073497594
Energy: -2.6328022063698047
Energy: -2.3771070076879024
Energy: -2.615555692401375
Energy: -2.184635104803009
Energy: -2.4707805149888333
Energy: -2.4695614090996005
Energy: -2.491975144533338
Energy: -2.3223748888168614
Energy: -2.429073267215018
Energy: -2.7719098644036717
Energy: -2.3462171747711373
Energy: -2.41578570759549
Energy: -2.4122372907709866
Energy: -2.3670495822445456
Energy: -2.322643739065018

minimum gb energy = -3.2077302221493276 eV
minimum distance =  2.39098510346214 Angstroms
sigma value = 25


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

Energy: -3.6336589478859977
Energy: -3.2758739199663043
Energy: -3.3230397245492025
Energy: -2.801030859533971
Energy: -3.589029599016951
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Energy: -3.3332327847633847
Energy: -3.3091557505661675
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Energy: -3.4516657548207363
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Energy: -3.5266999388880773
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Energy: -3.601000616247313
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Energy: -3.704233641993315
Energy: -3.7405338486591235
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Energy: -3.442458241511829
Energy: -3.3769235596560625
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Energy: -3.4695929549170073
Energy: -3.475651178778201
Energy: -3.6515673651804845
Energy: -3.489579887311806
Energy: -3.6684989122003824
Energy: -3.4577273553328136
Energy: -3.4933311821667843
Energy: -3.5620941279060294
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Energy: -3.1727276678036427
Energy: -3.4888056793023448
Energy: -3.4866069623846263
Energy: -3.5224324221338605
Energy: -3.635410256555142
Energy: -3.7265988459286388
Energy: -3.2509647741619276
Energy: -3.6394282065908348
Energy: -3.65714245724283
Energy: -3.4483942562268086
Energy: -3.5889468487287752
Energy: -3.4256358348291585
Energy: -3.489304809981645
Energy: -3.9265688614739873
Energy: -3.44745053267366
Energy: -3.993836868686528
Energy: -3.676070354680048
Energy: -3.821403009995721
Energy: -3.3572854251525572
Energy: -3.770253905710828
Energy: -3.5137856131546563
Energy: -3.222983967293278
Energy: -3.4899624155626965
Energy: -3.3077960276905287
Energy: -3.708141801011988
Energy: -3.8447263154652793
Energy: -3.4308941209162884
Energy: -3.8228095350307485
Energy: -3.3028280205699163
Energy: -3.4640150205984725
Energy: -3.363149086124795
Energy: -3.460813269517483
Energy: -3.4880874974406932
Energy: -3.4264047870129857
Energy: -3.3925028983922423
Energy: -3.423092764924872
Energy: -3.3538030046991945
Energy: -3.690824870020741
Energy: -3.8570512910265586
Energy: -3.715313540970101
Energy: -3.2734968646217526
Energy: -3.428549664522561
Energy: -3.606999964018344
Energy: -3.4577096605339013
Energy: -3.620339281400197
Energy: -3.3956885785341018
Energy: -3.4609320545583593
Energy: -3.336022492852011
Energy: -3.1798968455160628
Energy: -3.314348458166237
Energy: -3.428429584517079
Energy: -3.3865697913433706

minimum gb energy = -3.993836868686528 eV
minimum distance =  2.38519213713665 Angstroms
sigma value = 41


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

Energy: -4.00415843931098
Energy: -3.631018207948326
Energy: -3.8378395264689757
Energy: -3.9156097694079026
Energy: -4.060640880705212
Energy: -4.418353477835696
Energy: -3.990301823580538
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Energy: -4.2827253856604965
Energy: -3.710056425910822
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Energy: -4.693836831383174
Energy: -4.046201569726535
Energy: -4.296342986193404
Energy: -4.5278066370036765
Energy: -4.231216645066303
Energy: -4.373881045321891
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Energy: -4.410122141113323
Energy: -4.184936606191965
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Energy: -4.1218559416228935
Energy: -4.278792465834519
Energy: -4.250416410484894
Energy: -4.456423381963533
Energy: -4.303884222005076
Energy: -4.319534968341688
Energy: -4.3004713800201815
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Energy: -4.151645617058387
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Energy: -4.116371507779786
Energy: -4.464744603582271
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Energy: -4.202243138574737
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Energy: -4.137475245307521
Energy: -4.455986418022416
Energy: -4.23498188784354
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Energy: -4.329790148021319
Energy: -4.555810516416615
Energy: -4.310149087857348
Energy: -4.276821348615907
Energy: -4.051176290951684
Energy: -4.222394989756561
Energy: -4.239491253233263
Energy: -4.572170165174308
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Energy: -4.649003225472979
Energy: -4.452522764093076
Energy: -4.373996541155436
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Energy: -4.151208650902035
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Energy: -4.356897587273643
Energy: -4.1080853437588845
Energy: -4.169258325745493
Energy: -4.713035182929283
Energy: -4.4844530979690616
Energy: -4.769486176991243
Energy: -4.4232413327257305
Energy: -4.459202817117825
Energy: -4.385701014084028
Energy: -4.596445707315589
Energy: -4.747636263874332
Energy: -4.556348112556239
Energy: -4.2775354952042415
Energy: -4.522134912886626
Energy: -4.130639785243669
Energy: -4.215231347185934
Energy: -4.271486103579229
Energy: -4.259319042813066
Energy: -4.270724339867179
Energy: -3.998903176776763
Energy: -3.9393608593977216
Energy: -4.032315655262557
Energy: -4.398853345150043
Energy: -4.542535349961756
Energy: -3.3505316517022297
Energy: -4.560809797711892
Energy: -4.102156694806274
Energy: -4.289307120385989
Energy: -4.375421212450825
Energy: -4.2518545901242675
Energy: -3.940320605289121
Energy: -3.972401413532926
Energy: -4.024878232902952
Energy: -3.84105530277517
Energy: -3.8897167878809187
Energy: -4.502288056181966
Energy: -3.7531294290619495
Energy: -4.35335013539702
Energy: -4.266968633212887
Energy: -4.110829417062996
Energy: -3.539653575457166
Energy: -4.171662629703072

minimum gb energy = -4.769486176991243 eV
minimum distance =  2.39636295310818 Angstroms
sigma value = 15


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

Energy: -4.20879450964406
Energy: -4.317722548773442
Energy: -4.4436941466944555
Energy: -4.437084659931679
Energy: -4.771200610027868
Energy: -4.428436507861029
Energy: -4.511586613143287
Energy: -4.7355799420560265
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Energy: -4.731584739639076
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Energy: -4.667713210640487
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Energy: -4.548941460854923
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Energy: -4.915528443175647
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Energy: -4.649632384625218
Energy: -5.095862139145866
Energy: -4.602937592999911
Energy: -4.901374684086208
Energy: -4.790649812893588
Energy: -4.5926673222274195
Energy: -4.240560594938504
Energy: -4.493690659105459
Energy: -5.666423927646606
Energy: -4.678171922896946
Energy: -4.668823328182987
Energy: -4.369079119853349
Energy: -4.749383265419332
Energy: -4.67256312281773
Energy: -4.539408997635198
Energy: -4.582878573396034
Energy: -4.437181656660683
Energy: -4.361251227399307

minimum gb energy = -5.666423927646606 eV
minimum distance =  2.41317406237722 Angstroms
sigma value = 85


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

Energy: -1.3565543919573477
Energy: -2.3805455173453436
Energy: -2.488713082239632
Energy: -2.2076035088753625
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Energy: -2.107901890935453
Energy: -2.5543344659175076
Energy: -2.139809917745253
Energy: -2.485241775010935
Energy: -2.6357603086450787
Energy: -1.9623574531951449
Energy: -2.562485374384138
Energy: -2.553886892967634
Energy: -2.26455537224607
Energy: -2.3844422514136756
Energy: -2.348808724065648
Energy: -2.6290167170015817
Energy: -2.3189474980079097
Energy: -2.523545938336656
Energy: -2.3478365817810847
Energy: -2.6099845086144575
Energy: -2.238758224932082
Energy: -2.9297979421874163
Energy: -2.2466884458350305
Energy: -2.1548580243381106
Energy: -2.1593185395017973
Energy: -2.416482065503294
Energy: -2.0968582569148615
Energy: -2.090259990783439
Energy: -2.533712662856587
Energy: -2.396308116894433
Energy: -2.481208968677586
Energy: -2.921199873701308
Energy: -2.441538483009386
Energy: -2.463095076577494
Energy: -2.3962884819777246
Energy: -2.4305647823206895
Energy: -2.288119337927895
Energy: -2.2175547660424626
Energy: -2.327772352634615
Energy: -2.4548341670736136
Energy: -2.354952274251211
Energy: -2.6430720243179797
Energy: -2.5221022391477277

minimum gb energy = -3.0571783814353015 eV
minimum distance =  2.38326550660067 Angstroms
sigma value = 113


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

Energy: 0.014989941339760933
Energy: -4.4198313138264895
Energy: 0.34585862374052345
Energy: 0.015521340519579594
Energy: 0.015521340519579594
Energy: 0.015521340519579594
Energy: -4.1964010491569725
Energy: -4.1964010491569725
Energy: -4.08759971093653
Energy: -4.08759971093653
Energy: -4.097358563695532
Energy: -4.097358563695532
Energy: -4.121113491116564
Energy: -4.149670727677423
Energy: -4.086832071210516
Energy: -4.1491994534940195
Energy: -4.181294833492295
Energy: -4.181294833492295
Energy: -4.181294833492295
Energy: -4.181294833492295
Energy: -4.0914970405661855
Energy: -4.0914970405661855
Energy: -4.258177333515644
Energy: -4.258177333515644

minimum gb energy = -4.4198313138264895 eV
minimum distance =  2.50575554975115 Angstroms
sigma value = 1