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
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[9.2423161308924e-19, 1.383272842673214e-18, 1.7876606229181798e-18, 2.1579877301009396e-18, 2.50226344521486e-18, 2.825438494059e-18, 3.1294515103604997e-18, 3.4152477783334196e-18, 3.6837405386591395e-18, 3.93549055315956e-18, 4.1711066489556e-18, 4.39038054308484e-18, 4.59331223554728e-18, 4.7803343140341e-18, 4.951478822077979e-18, 5.1063772590530995e-18, 5.2442445584088e-18, 5.364808350117299e-18, 5.467732177085459e-18, 5.55272764751916e-18, 5.619474326091599e-18, 5.6678600604383995e-18, 5.69719591460694e-18, 5.70704930090604e-18, 5.69593019506608e-18, 5.65879174068996e-18, 5.588984904746579e-18, 5.477841911645999e-18, 5.31405139435218e-18, 5.08324182845814e-18, 4.76694011737386e-18, 4.34111361158934e-18, 3.7741994314147795e-18, 3.0241404402076797e-18, 2.0344438898531998e-18, 7.298891895616739e-19, -9.95449966647174e-19, -3.2889161507425196e-18, -6.358606472654819e-18, -1.0504558948456619e-17, -1.61698074609816e-17, -2.4022876232532598e-17, -3.5099364174028197e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.07810777566196751
Energy: -32.79760789582929
Energy: -33.691962622730486
Energy: 0.0840069179084096
Energy: -32.526481831199014
Energy: 2.576355796693815
Energy: -32.635439668634696
Energy: 2.5763557966659216
Energy: -33.88619856929739
Energy: -32.7606543211508
Energy: 15.509891130566539
Energy: -32.324893805610984
Energy: 0.0840069179084096
Energy: 2.576355796679868
Energy: -32.70171003303121
Energy: 2.576355796679868

minimum gb energy = -33.88619856929739 eV
minimum distance =  2.89504438067595 Angstroms
sigma value = 1


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

Energy: -33.58140679774152
Energy: -39.47704299200483
Energy: -36.37281100483305
Energy: -44.985538674215434
Energy: -36.932316606148106
Energy: -55.4763281544287
Energy: -36.78237935339813
Energy: -57.192452521831854
Energy: -35.8232516581066
Energy: -38.705435356407115
Energy: -46.40738368252293
Energy: -40.193868570579276
Energy: -35.284074993833684
Energy: -48.41840250740315
Energy: -50.95841442549543
Energy: -49.02159355258289
Energy: -36.11104306321137
Energy: -39.492556041913545
Energy: -41.78848487374933
Energy: -43.28751412730235
Energy: -32.41659443308126
Energy: -52.84067830841084
Energy: -41.09571276143422
Energy: -53.136172642728866
Energy: -35.782588186565015
Energy: -41.074693115390986
Energy: -40.044131373131734
Energy: -44.10382705366418
Energy: -44.50799018539096
Energy: -43.663257946403334
Energy: -43.85271889382511
Energy: -46.434967650412325
Energy: -39.949083883037545
Energy: -41.82427185453933
Energy: -39.25328173274916
Energy: -45.620482944703966
Energy: -40.40749551885842
Energy: -43.746165806593844
Energy: -39.456773496232074
Energy: -42.42866822302882
Energy: -42.20348265249846
Energy: -41.40917853685883
Energy: -35.46069447477868
Energy: -42.94045257735149
Energy: -45.09721138654342
Energy: -43.71224972842166
Energy: -40.558349602806224
Energy: -42.486529351697136
Energy: -42.76724392190662
Energy: -44.05123932619883
Energy: -39.277954881492825
Energy: -44.44860401923225
Energy: -40.94860124924963
Energy: -48.94667874734156
Energy: -39.36943339400285
Energy: -45.47825170509169
Energy: -48.767313877337386
Energy: -45.74684790278435
Energy: -29.409122748380952
Energy: -46.25943609125344
Energy: -52.27303182436854
Energy: -52.93624209261247
Energy: -35.11397511750186
Energy: -52.385278654431936
Energy: -44.501622384437404
Energy: -38.262604614623584
Energy: -38.704555678776586
Energy: -38.81421123028874
Energy: -51.19002699797814
Energy: -54.79039284945321
Energy: -40.11459235843713
Energy: -52.843266318898216
Energy: -47.73764646915168
Energy: -48.283277241291245
Energy: -30.39277808625583
Energy: -45.75380557994014
Energy: -36.75504235142651
Energy: -48.607301433989626
Energy: -34.49002056788504
Energy: -46.6945456639996
Energy: -46.22137373281928
Energy: -43.7784770748664
Energy: -35.49473110612597
Energy: -41.90399908816207
Energy: -46.43501708917562
Energy: -37.083748061209675
Energy: -37.53499361450298
Energy: -37.500860678339926
Energy: -43.66556785383797
Energy: -47.930738148542815
Energy: -34.02619522666726
Energy: -48.24129205853962
Energy: -34.401622274117216
Energy: -44.24354159153314
Energy: -40.60471409032902
Energy: -48.592332569199506
Energy: -39.9664503764391
Energy: -41.04455074029764
Energy: -40.321836115922
Energy: -42.50278179012202
Energy: -40.8756469225111
Energy: -46.62477270703973
Energy: -43.75358366979574
Energy: -46.9046219933048
Energy: -43.052707365624485
Energy: -41.41506082657913
Energy: -37.79808605412713
Energy: -40.02228781509157
Energy: -40.435725670507814
Energy: -45.42966612615741
Energy: -45.49668185648312
Energy: -43.62426739527185
Energy: -36.760715200761126
Energy: -48.345747359296375
Energy: -42.37398066364258
Energy: -45.51387948688622
Energy: -35.75738969378749
Energy: -41.6760133585101
Energy: -45.00860355673178
Energy: -42.11870336086438
Energy: -37.08446911928169
Energy: -43.61561861126246
Energy: -46.15974947772327
Energy: -40.927741753503916
Energy: -35.15537962883889
Energy: -43.336909674153716
Energy: -48.50495125641858
Energy: -46.40107960349335
Energy: -28.903442392393483
Energy: -46.19203447879139
Energy: -48.779064915643055
Energy: -46.63759032370626

minimum gb energy = -57.192452521831854 eV
minimum distance =  2.80721025009434 Angstroms
sigma value = 1


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

Energy: -36.285774052615764
Energy: -32.79881964786247
Energy: -32.197716365102856
Energy: -31.32941205494145
Energy: -29.696552854399155
Energy: -38.77584727083325
Energy: -34.5570302054887
Energy: -39.40884926772212
Energy: -27.45433591152923
Energy: -35.39117095563443
Energy: -48.6633002009985
Energy: -36.28413150996392
Energy: -33.76579790304197
Energy: -33.62259375378386
Energy: -35.488363962012286
Energy: -36.89717050999414
Energy: -39.75338615463899
Energy: -36.40505474207937
Energy: -26.17141714651657
Energy: -35.59206288481398
Energy: -29.666794925037358
Energy: -38.39869152648465
Energy: -42.32805312490744
Energy: -34.12958762512921
Energy: -34.83905166399215
Energy: -34.86261042457544
Energy: -37.331635614807084
Energy: -34.94209931400385
Energy: -39.09533277471969
Energy: -48.56576960848945
Energy: -34.75664932455861
Energy: -46.60089157952261
Energy: -34.48839062099775
Energy: -36.6925714521992
Energy: -37.60625337269899
Energy: -38.14347941046714
Energy: -35.35909341522925
Energy: -34.77518266904257
Energy: -32.9535941469314
Energy: -35.31170378883577
Energy: -35.52462101369965
Energy: -31.741256260602402
Energy: -39.84203431311871
Energy: -34.546274317980455
Energy: -36.197136819590256
Energy: -37.80934258820058
Energy: -39.99508199784243
Energy: -37.640201064212256
Energy: -35.309004588367465
Energy: -39.15290490239631
Energy: -35.21232820655025
Energy: -39.43707725583
Energy: -32.7077612614847
Energy: -34.76484461575352
Energy: -29.025695173124664
Energy: -33.229040595114114
Energy: -34.75560317253468
Energy: -37.82079733325998
Energy: -38.05249290539442
Energy: -34.91020948924484
Energy: -33.95811434661708
Energy: -37.152851307372536
Energy: -38.9083692629098
Energy: -36.30088939478253
Energy: -48.38114382440653
Energy: -35.01949475365634
Energy: -27.17113197224526
Energy: -33.861192003500555
Energy: -36.194769842474614
Energy: -33.75756584245498
Energy: -34.68764524062039
Energy: -34.88772601184166
Energy: -34.138893861020904
Energy: -39.32034582023815
Energy: -37.2632585471117
Energy: -41.06355714044977
Energy: -43.03940144644025
Energy: -38.547073806660784
Energy: -31.487406104632353
Energy: -38.758315548867245
Energy: -47.114440452641304
Energy: -39.10004906463631
Energy: -34.06014128841307
Energy: -37.76441798918217
Energy: -35.55857691447431
Energy: -48.100188101478125
Energy: -36.274420840224636
Energy: -45.1490953570023
Energy: -30.779737366897617
Energy: -35.22404690763689
Energy: -37.41995150978642
Energy: -31.553555263481464
Energy: -30.738691196131516
Energy: -34.9240233517646
Energy: -36.20679103839294
Energy: -34.07160393020162
Energy: -40.52072051215254
Energy: -36.57648600943176
Energy: -37.244218099053526
Energy: -34.12508950696225
Energy: -40.79807690394482
Energy: -35.651342384463845
Energy: -35.12363320806198
Energy: -37.62712363261379
Energy: -35.28496306980707
Energy: -38.49406609665239
Energy: -36.06245811744534
Energy: -39.73156850427421
Energy: -41.18854363881157
Energy: -35.67279609705868
Energy: -31.455884180347397
Energy: -34.61248388572205
Energy: -38.06298456189044
Energy: -35.65674443743837
Energy: -36.55745702879033
Energy: -33.97066796986986

minimum gb energy = -48.6633002009985 eV
minimum distance =  2.8224329661582 Angstroms
sigma value = 25


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

Energy: -26.67091606734619
Energy: -29.03584928766136
Energy: -28.828528828580332
Energy: -25.320381135510132
Energy: -20.520602049727966
Energy: -37.08428318654953
Energy: -37.75720959123931
Energy: -37.17407830873216
Energy: -24.978249046446233
Energy: -40.033172187163785
Energy: -40.67124712626217
Energy: -39.33933800599614
Energy: -25.11514179315674
Energy: -39.149339710937646
Energy: -38.603872351096605
Energy: -38.741965273730074
Energy: -28.047933632137298
Energy: -24.212319924097606
Energy: -26.96210806888011
Energy: -24.987902783010718
Energy: -24.223076573122306
Energy: -39.81685411320499
Energy: -30.524401227860988
Energy: -39.794395169018294
Energy: -23.251534774238742
Energy: -26.86372885650078
Energy: -26.976191539250152
Energy: -25.852060553384092
Energy: -27.30556058109209
Energy: -39.24765599856559
Energy: -29.47907142053327
Energy: -39.511002479446525
Energy: -27.547623358108524
Energy: -26.6217279079876
Energy: -25.446093578854935
Energy: -26.98553921004785
Energy: -26.646329541507
Energy: -38.88031505204001
Energy: -24.058484897641435
Energy: -39.22431484393183
Energy: -27.53983962291692
Energy: -25.826241874459697
Energy: -24.431363236702673
Energy: -27.573189639181855
Energy: -37.237891592954604
Energy: -40.25415541747191
Energy: -23.142401916344816
Energy: -39.21896557404541
Energy: -40.353731493562165
Energy: -39.99832476736275
Energy: -26.032349522405582
Energy: -39.064612144231695
Energy: -38.77825158755983
Energy: -39.71314042068344
Energy: -22.58451387298273
Energy: -39.830757827405904
Energy: -28.74690419367031
Energy: -30.226654861122036
Energy: -25.265354243922175
Energy: -31.120280388370638
Energy: -28.37124087260808
Energy: -33.8188512735313
Energy: -24.11780365715728
Energy: -32.78476476662084
Energy: -35.37842901162208
Energy: -39.24835080539556
Energy: -24.307246663115432
Energy: -39.84081522633933
Energy: -33.82537016661803
Energy: -39.18197300267975
Energy: -27.077032993915164
Energy: -39.857178478703396
Energy: -30.51314945551189
Energy: -31.368227074068646
Energy: -28.56200193523353
Energy: -30.11840118355728
Energy: -21.52479341906091
Energy: -32.726676350256014
Energy: -22.950084844803897
Energy: -32.5899318416649
Energy: -27.31754816086135
Energy: -27.130078322230034
Energy: -24.53480968266563
Energy: -27.14024876627151
Energy: -23.68042312088042
Energy: -39.42168428982429
Energy: -29.52008612982146
Energy: -38.865633729628755
Energy: -24.970398251309167
Energy: -37.939954886788676
Energy: -39.231649347397436
Energy: -36.248518751452
Energy: -24.215365153107637
Energy: -39.500692675672205
Energy: -31.0298789431892
Energy: -39.738558145371805
Energy: -27.79341297747277
Energy: -33.549940226085425
Energy: -31.67614173992012
Energy: -32.604766500059114

minimum gb energy = -40.67124712626217 eV
minimum distance =  2.85727792970511 Angstroms
sigma value = 9


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

Energy: -24.08165772955844
Energy: -32.872486696949856
Energy: -31.747347807655157
Energy: -26.80525196514049
Energy: -24.21110675301351
Energy: -31.698598596784436
Energy: -30.553305041353514
Energy: -32.47804207162787
Energy: -23.836814082951186
Energy: -32.4537373754635
Energy: -30.1221317800819
Energy: -32.466150131769275
Energy: -24.225107812215253
Energy: -32.778163567893046
Energy: -29.274064859719903
Energy: -32.35377081558337
Energy: -24.394678004745323
Energy: -31.42397470964662
Energy: -31.42104575152353
Energy: -31.17438032796377
Energy: -22.945867515092775
Energy: -31.90795039555427
Energy: -28.944459085492284
Energy: -31.36573043527609
Energy: -23.369403548816987
Energy: -31.350881689298703
Energy: -38.83498409733386
Energy: -31.125958417261927
Energy: -28.80041169220584
Energy: -30.80863677610207
Energy: -28.28251174196203
Energy: -30.48241901738773
Energy: -26.490908677120455
Energy: -31.474424428187856
Energy: -20.349611517521115
Energy: -31.61475856494945
Energy: -30.147341425720636
Energy: -32.329080324584396
Energy: -23.88640006013101
Energy: -32.34705594038706
Energy: -23.054735888188482
Energy: -31.18359951295423
Energy: -17.40963837687973
Energy: -30.694275875305603
Energy: -29.884044946772367
Energy: -32.527647371950174
Energy: -33.30507647293341
Energy: -32.75730663993076
Energy: -32.04995645693004
Energy: -32.316644575375015
Energy: -24.194503702298363
Energy: -31.896036862764774
Energy: -32.52438011891758
Energy: -32.62772481296482
Energy: -22.880487520286426
Energy: -32.812859348849074
Energy: -30.319957723667184
Energy: -30.136104694495355
Energy: -24.686957195351233
Energy: -30.225692732635085
Energy: -30.637378896716847
Energy: -31.689554596406424
Energy: -24.170597923601218
Energy: -32.07007940399663
Energy: -39.028410232173364
Energy: -31.623059758183118
Energy: -24.057759061337144
Energy: -31.51211022449222
Energy: -39.55287536809657
Energy: -30.99420842176773
Energy: -28.92619640687515
Energy: -31.05710892907035
Energy: -21.18560564172122
Energy: -31.64205632661186
Energy: -27.671542575932
Energy: -31.33893671837264
Energy: -23.04014464824301
Energy: -30.565143293126823
Energy: -28.99711842506795
Energy: -30.969681370030635
Energy: -17.13914875627526
Energy: -32.50219156430511
Energy: -30.960055863150973
Energy: -32.50682663177654

minimum gb energy = -39.55287536809657 eV
minimum distance =  2.8350471952429 Angstroms
sigma value = 25


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

Energy: -26.204354406230642
Energy: -31.68108754351086
Energy: -30.499549895763195
Energy: -29.565515387264313
Energy: -29.30860341481546
Energy: -32.395942779311206
Energy: -27.85156804465078
Energy: -31.068088983992126
Energy: -27.010920366473474
Energy: -27.324498328055224
Energy: -29.021793115746455
Energy: -30.38046551491604
Energy: -28.061564806553736
Energy: -30.68597605688891
Energy: -29.815833194929827
Energy: -32.19021127366513
Energy: -27.32203730860572
Energy: -30.885069004962105
Energy: -29.661725174306795
Energy: -29.732602739948113
Energy: -26.300908798064775
Energy: -26.996966094088254
Energy: -27.927201965356712
Energy: -28.75428007443006
Energy: -25.432879210852587
Energy: -31.695803646971665
Energy: -26.313205696165397
Energy: -31.54805414149654
Energy: -33.36795790136014
Energy: -33.998410640132086
Energy: -28.61721863938898
Energy: -32.67795040849191
Energy: -30.34115985794116
Energy: -38.50308505241127
Energy: -25.80884332099904
Energy: -38.571482845604294
Energy: -30.16822764508387
Energy: -31.316507794500733
Energy: -27.405376167940275
Energy: -32.57963249615513
Energy: -30.538222985614816
Energy: -33.915047440066886
Energy: -28.9097003844857
Energy: -33.04087443114211
Energy: -31.646600656693142
Energy: -32.63764646382371
Energy: -28.72719821647524
Energy: -32.28150777818811
Energy: -28.651992767885595
Energy: -28.560763176414103
Energy: -26.89138838642831
Energy: -27.72126021811308
Energy: -27.876545312675958
Energy: -27.023015354493715
Energy: -28.206010507777044
Energy: -26.4546405976629
Energy: -28.103095006577103
Energy: -29.976593709104026
Energy: -28.6508193400696
Energy: -31.618327663027063
Energy: -27.010097722263573
Energy: -29.376824787515183
Energy: -28.43643953072906
Energy: -29.001946914438577
Energy: -29.171915439263472
Energy: -32.04692289223265
Energy: -30.5068125543984
Energy: -32.31496288785663

minimum gb energy = -38.571482845604294 eV
minimum distance =  2.83092464460519 Angstroms
sigma value = 17


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

Energy: -33.78461268148863
Energy: -44.65435613310497
Energy: -40.19707078918185
Energy: -41.54412004289839
Energy: -43.63319243164261
Energy: -40.232795694793715
Energy: -40.56191595213859
Energy: -40.96246624256265
Energy: -40.76301529882942
Energy: -42.92198914166769
Energy: -41.35667274883322
Energy: -41.835773662469904
Energy: -35.624913822740574
Energy: -44.0693344817375
Energy: -44.14180364609662
Energy: -43.302956003482265
Energy: -35.93832701020755
Energy: -37.76028731878614
Energy: -37.21473372822135
Energy: -39.60089474056987
Energy: -37.9208326423196
Energy: -38.45358690873629
Energy: -39.91379085164514
Energy: -38.7827581396592
Energy: -38.67641850075977
Energy: -41.90878951757676
Energy: -33.37267037813131
Energy: -43.22970669768996
Energy: -43.75996769282489
Energy: -41.269354637758205
Energy: -36.81850002067648
Energy: -40.880087712744306
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Energy: -41.96232691873995
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Energy: -42.81467023954418
Energy: -42.78720414885496
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Energy: -36.7041153680612
Energy: -40.62174535995802
Energy: -42.01518597600624
Energy: -39.36210797851036
Energy: -38.536879712348075
Energy: -38.250641463028984
Energy: -36.47966474952995
Energy: -44.96727770555861
Energy: -36.968309346465254
Energy: -44.402292701279144
Energy: -37.81438709260769
Energy: -40.05620194383454
Energy: -37.108613419447096
Energy: -41.50646293914937
Energy: -35.86407018136776
Energy: -42.48471388227643
Energy: -41.76992434025388
Energy: -42.60519330067226
Energy: -36.111029656299024
Energy: -42.89983260052533
Energy: -42.20981077957171
Energy: -42.95896284821219
Energy: -37.56891954377297
Energy: -43.31307957213708
Energy: -43.49655342059926
Energy: -41.13795313874729
Energy: -35.654116866651115
Energy: -41.937553195377575
Energy: -41.62095521644281
Energy: -40.51844267328136
Energy: -35.63875400461704
Energy: -40.314778904609106
Energy: -40.81010438384791
Energy: -40.585846451895875
Energy: -39.223116604864906
Energy: -39.41113569087864
Energy: -35.3717692660439
Energy: -41.757022954879325
Energy: -39.49172062995778
Energy: -41.92934831061569
Energy: -38.21145127074154
Energy: -40.52734819713238
Energy: -49.05560311364303
Energy: -46.33896258813341
Energy: -36.30612035355284
Energy: -45.038373446568976
Energy: -39.68191454251713
Energy: -41.192846963009046
Energy: -40.196067072846084
Energy: -41.97401207216693
Energy: -41.1672515312795
Energy: -40.89490932648637
Energy: -36.2056528808022
Energy: -40.87130568590853
Energy: -44.789906774248536
Energy: -41.007308312867195
Energy: -37.65486915688968
Energy: -40.5687793650708
Energy: -38.37896619293089
Energy: -41.14533750466292
Energy: -39.53079882523853
Energy: -38.16124838135041
Energy: -40.1179341486526
Energy: -38.5940853997802
Energy: -36.56998602185481
Energy: -38.997471036179554
Energy: -41.14919994959466
Energy: -40.89537509170456
Energy: -41.84564508337542
Energy: -41.97723877873439
Energy: -36.04728472457566
Energy: -37.92835005826883
Energy: -40.12080935303871
Energy: -39.511779641958995
Energy: -42.35261681299858
Energy: -41.437006737324126
Energy: -42.66069717018938
Energy: -39.86132757823528
Energy: -32.75383906827507
Energy: -40.88207126321956
Energy: -43.48592987202611
Energy: -40.13041967867458

minimum gb energy = -49.05560311364303 eV
minimum distance =  2.84111327884785 Angstroms
sigma value = 53


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

Energy: -20.924467230834583
Energy: -44.021411132286225
Energy: -41.14465564130656
Energy: -19.44479409021246
Energy: -45.30689377030109
Energy: -41.43405094261837
Energy: -26.873882340729235
Energy: -42.19169487695427
Energy: -40.255323387312686
Energy: -41.77144512137201
Energy: -42.157974897787156
Energy: -41.801672939189274
Energy: -38.68709090478742
Energy: -41.20718375388239
Energy: -41.401985917169405
Energy: -41.838012166880866
Energy: -40.742805279617386
Energy: -43.85221597448462
Energy: -40.92069970171802
Energy: -43.93447499832893
Energy: -39.11140488100509
Energy: -41.39071963159731
Energy: -39.5683895457467
Energy: -41.164851227093514
Energy: -26.21819036389009
Energy: -41.83979524855463
Energy: -50.68224648035598
Energy: -41.48243027901318
Energy: -41.3190477466049
Energy: -41.18222856673527
Energy: -50.86880407650151
Energy: -41.30927707704599
Energy: -26.113124754013352
Energy: -41.68059124970028
Energy: -41.02003884525438
Energy: -41.07461153286769
Energy: -41.11879620685323
Energy: -41.907913073433065
Energy: -38.92516208191513
Energy: -41.477598635646174
Energy: -42.01223540577928
Energy: -43.788011100439164
Energy: -41.67169496208937
Energy: -44.06778908687514
Energy: -39.68170795097714
Energy: -41.171817986547545
Energy: -38.70972091240848
Energy: -40.54371299005414
Energy: -50.48042157400116
Energy: -41.90268948691506
Energy: -40.63242263982467
Energy: -41.28205983311862

minimum gb energy = -50.86880407650151 eV
minimum distance =  2.83581386703338 Angstroms
sigma value = 9


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

Energy: -48.62025055120906
Energy: -48.42799105507464
Energy: -47.99256746632735
Energy: -44.55987458772573
Energy: -52.12001432370557
Energy: -46.863275694580196
Energy: -51.8266768083484
Energy: -48.13996356099065
Energy: -48.74712592579149
Energy: -48.42813410740158
Energy: -50.35572831326963
Energy: -49.11160351030946
Energy: -51.625346014545826
Energy: -46.678296896649286
Energy: -48.64195957348929
Energy: -45.790865452200045
Energy: -50.7347014689327
Energy: -45.61910867967149
Energy: -50.857716929298256
Energy: -48.3452597168714
Energy: -50.44607479456046
Energy: -48.366840737936414
Energy: -51.31576844668964
Energy: -50.18358637271212
Energy: -50.120558866638156
Energy: -51.80261256771013
Energy: -45.47943101608717
Energy: -49.94084890139578
Energy: -51.644389542801086
Energy: -49.85157371037499
Energy: -46.42104174999126
Energy: -48.235834104726116
Energy: -49.05895364105029
Energy: -48.164396578221584
Energy: -55.661712728108384
Energy: -49.28938233146421
Energy: -47.63573667548271
Energy: -49.967258350326645
Energy: -54.02750237459015
Energy: -49.704539784806975
Energy: -46.667533306373315
Energy: -52.35509348074501
Energy: -54.89457108600581
Energy: -52.607517777334245
Energy: -46.71064402039242
Energy: -46.85099902149741
Energy: -49.21875586835778
Energy: -49.23861193123214
Energy: -54.436642794575484
Energy: -46.4816531655847
Energy: -48.73742057569115
Energy: -49.29595293490266
Energy: -44.026404074785674
Energy: -48.508084962671916
Energy: -45.835453806440185
Energy: -47.505565614138845
Energy: -47.58800082337026
Energy: -50.08586307922663
Energy: -47.17807582596746
Energy: -48.00205539245501
Energy: -48.25756566331642
Energy: -47.10253752968161
Energy: -46.29928995033686
Energy: -49.02767221773288
Energy: -52.441764125372295
Energy: -49.047550583448135
Energy: -46.19931429908041
Energy: -50.967688606867384
Energy: -48.559829692377804
Energy: -49.1382601642284
Energy: -43.15887676333092
Energy: -45.63363907012135
Energy: -51.2278116556152
Energy: -45.96657559066894
Energy: -44.69277299973518
Energy: -49.13506002018081
Energy: -50.51775772251074
Energy: -48.1540923357577
Energy: -47.46183267013974
Energy: -45.274578296840524
Energy: -44.48272508177373
Energy: -49.66560627742131
Energy: -42.188531706161456
Energy: -49.32218707391167
Energy: -47.300050893922595
Energy: -49.42906037155703
Energy: -48.08448997091588
Energy: -49.45432554557685
Energy: -46.82255895923382
Energy: -47.714923893656696
Energy: -50.07879476584101
Energy: -50.412915884706656
Energy: -43.20134546803188
Energy: -46.30343124531935
Energy: -53.304280905339446
Energy: -46.51072622741433
Energy: -45.21342826257736
Energy: -47.29136215000651
Energy: -52.59203489230966
Energy: -49.400313615922336
Energy: -49.048271874489444
Energy: -48.586327914916495
Energy: -52.12843324620535
Energy: -47.35274075326695
Energy: -42.232781734540985
Energy: -48.415059593780114
Energy: -44.294121121058
Energy: -47.79975649063398
Energy: -46.71251166846109
Energy: -49.54577159826419
Energy: -44.8431931025836
Energy: -49.195815796325434
Energy: -50.57817946890622
Energy: -50.214487348849076
Energy: -43.6431523865028
Energy: -48.39390288770768
Energy: -48.30023961732024
Energy: -47.670861855061446
Energy: -41.81204390130097
Energy: -48.879214756356376
Energy: -54.52406880211419
Energy: -47.27224801389942
Energy: -49.31374298842827
Energy: -46.15799038944464
Energy: -55.98566589746786
Energy: -48.07349638241193
Energy: -46.39968881422541
Energy: -47.97792915909655
Energy: -55.21395981137768
Energy: -45.75306549839312
Energy: -47.989617795887625
Energy: -47.351054168755084
Energy: -47.04149603239649
Energy: -50.48679365245293
Energy: -51.69293122872565
Energy: -49.68828796361888
Energy: -46.26156250505729
Energy: -46.60012990071001
Energy: -49.106666763646466
Energy: -46.95716848205405

minimum gb energy = -55.98566589746786 eV
minimum distance =  2.84197903441093 Angstroms
sigma value = 73


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

Energy: -18.7370193249075
Energy: -25.970797026330256
Energy: -26.202973460605662
Energy: -22.05176550050273
Energy: -27.188918534459113
Energy: -24.98136766314203
Energy: -25.157282688021326
Energy: -25.488009851243472
Energy: -25.436880781760145
Energy: -31.736395171693715
Energy: -26.160700298314158
Energy: -31.49268223298534
Energy: -26.12672556480699
Energy: -32.42300764638381
Energy: -24.75893312568161
Energy: -30.902368130092203
Energy: -24.690853170140485
Energy: -25.69233149346356
Energy: -25.453843169842244
Energy: -25.015665867680934
Energy: -24.597042269571247
Energy: -26.387432718750887
Energy: -28.76434204775771
Energy: -25.254360565187916
Energy: -26.39387393553252
Energy: -25.716357523589163
Energy: -25.202059873776015
Energy: -25.980167330495956
Energy: -23.993054073711555
Energy: -25.27360773136471
Energy: -28.570284267520325
Energy: -26.44949562543238
Energy: -23.692423091456575
Energy: -30.140133846800765
Energy: -29.445688360663553
Energy: -29.817226969310457
Energy: -20.491925299156463
Energy: -26.891972135515704
Energy: -30.818485016215668
Energy: -27.396312922368903
Energy: -24.399298431426136
Energy: -29.786894721530704
Energy: -30.664672169640422
Energy: -30.447191454690074
Energy: -23.055147818980835
Energy: -25.72331631553876
Energy: -26.280207460343206
Energy: -25.594622278237132
Energy: -23.501210374275836
Energy: -28.15317448055468
Energy: -28.23677227530763
Energy: -28.12094598404441
Energy: -22.092088067908815
Energy: -27.17832199735061
Energy: -25.44444510772991
Energy: -27.372889770510756
Energy: -21.791167217173747
Energy: -22.71907852676193
Energy: -21.784776319568564
Energy: -23.345463235545655
Energy: -24.630444939192827
Energy: -27.95194632059703
Energy: -19.4042341682135
Energy: -27.49090322155621
Energy: -27.848728970200753
Energy: -27.38092433387392
Energy: -19.99466691388064
Energy: -27.823554345218536
Energy: -25.269389870526993
Energy: -25.82814732307446
Energy: -27.285843923314207
Energy: -25.618207273203247
Energy: -30.520585958711294
Energy: -30.659714237386872
Energy: -22.052008051967608
Energy: -30.37255045938864
Energy: -30.574392328368152
Energy: -27.876003649682268
Energy: -22.640152059686223
Energy: -28.52332097491211
Energy: -30.571082965797768
Energy: -25.27560844904709
Energy: -22.505100436504645
Energy: -26.621353212860384
Energy: -20.388447853482955
Energy: -23.16410413342538
Energy: -24.432959054711223
Energy: -22.859072782176778

minimum gb energy = -32.42300764638381 eV
minimum distance =  2.83424146731192 Angstroms
sigma value = 7


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

Energy: -37.8551534050473
Energy: -38.48583844893529
Energy: -40.65838098279112
Energy: -42.17440354239589
Energy: -42.0287964206364
Energy: -41.0749770837195
Energy: -42.56744657067347
Energy: -40.08611434136692
Energy: -41.26875675175021
Energy: -41.00703447692766
Energy: -36.012063410625636
Energy: -41.63651151067798
Energy: -33.972881819281035
Energy: -40.46851404002979
Energy: -34.72369091004951
Energy: -38.65558009354641
Energy: -34.55519988736301
Energy: -44.7025652542137
Energy: -35.28202280683426
Energy: -47.1846954042783
Energy: -42.177940192197184
Energy: -44.84615882513604
Energy: -43.09470419724948
Energy: -43.97576758261081
Energy: -40.33019016837167
Energy: -41.453345891957376
Energy: -40.48810328490462
Energy: -41.71135654373187
Energy: -40.89356527209281
Energy: -41.65833617051316
Energy: -40.84192226240179
Energy: -42.2928903214272
Energy: -41.587928978327774
Energy: -39.37193098522714
Energy: -38.51227685547424
Energy: -40.95882008051927
Energy: -35.1552888849835
Energy: -39.216919294586425
Energy: -37.439979513918665
Energy: -40.47495145426464
Energy: -41.61343040255137
Energy: -46.987553155920665
Energy: -30.42213179838161
Energy: -45.739095165206216
Energy: -41.07558945026062
Energy: -40.445137115692795
Energy: -36.271994504313504
Energy: -42.256885970959964
Energy: -41.283183670952766
Energy: -41.352871566704515
Energy: -35.449801124233886
Energy: -42.54403722565501
Energy: -40.93540473282022
Energy: -40.50543055280366
Energy: -45.70064899206353
Energy: -43.34175904100805
Energy: -41.94578311526094
Energy: -41.318669180155375
Energy: -41.69785168309318
Energy: -42.035448471344054
Energy: -44.71776824307828
Energy: -44.775478606896954
Energy: -40.74766061361873
Energy: -43.77566906296518
Energy: -42.49581648568275
Energy: -42.856146699166274
Energy: -40.316496875315245
Energy: -44.335926609177264
Energy: -36.34835835707289
Energy: -37.64229287049418
Energy: -41.04941149167194
Energy: -39.82811200184204
Energy: -34.930962641267655
Energy: -42.08555715698553
Energy: -34.79787382620299
Energy: -43.78466912031638
Energy: -35.31342973083146
Energy: -37.879305739307725
Energy: -34.869598411409136
Energy: -35.38357236620527
Energy: -38.91892883687506
Energy: -37.6001351970009
Energy: -40.478953451999224
Energy: -38.38891721147542
Energy: -40.161376282372395
Energy: -41.5659788309904
Energy: -42.910805114053424
Energy: -41.21139245211163
Energy: -38.85501243493441
Energy: -42.100632361802504
Energy: -39.96867146958166
Energy: -42.526892156456555
Energy: -37.2484665475063
Energy: -41.12789855546753
Energy: -41.71649307151539
Energy: -40.410293423619045
Energy: -38.47387545304594
Energy: -50.13392899047375
Energy: -35.887019257817805
Energy: -50.029431672346945
Energy: -36.478362990177814
Energy: -41.33689584635644
Energy: -44.67802333895555
Energy: -40.01117790513611
Energy: -35.9276347028867
Energy: -39.19652309090815
Energy: -39.671191157570696
Energy: -40.91792201164528
Energy: -36.48185840355447
Energy: -40.12102301933925
Energy: -42.74128159468792
Energy: -39.915207763026984
Energy: -34.29079849340104
Energy: -45.208690608439504
Energy: -42.534747163267035
Energy: -43.56669181919387
Energy: -43.60552684607977
Energy: -41.366932365987594
Energy: -43.05005667779105
Energy: -40.83173193499202
Energy: -40.6168251308473
Energy: -43.51928542077208
Energy: -42.28772907191381
Energy: -42.7676084110186

minimum gb energy = -50.13392899047375 eV
minimum distance =  2.86890907662037 Angstroms
sigma value = 29


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

Energy: -13.293432522083451
Energy: -32.77101152432886
Energy: -32.469290686320534
Energy: -29.356195331070733
Energy: -24.45350124296615
Energy: -30.80316670404314
Energy: -24.522292665191358
Energy: -31.092742554736652
Energy: -25.663820200131564
Energy: -27.514687051511036
Energy: -24.035674762559225
Energy: -26.600997300937653
Energy: -23.354604583174268
Energy: -27.758352551354722
Energy: -29.535717830663387
Energy: -27.59687837194586
Energy: -25.340948210072835
Energy: -27.587448853919327
Energy: -23.581087240720052
Energy: -26.976732673092986
Energy: -33.19905364097874
Energy: -31.078481891636415
Energy: -26.03224823737008
Energy: -30.688145485126967
Energy: -33.669220306460105
Energy: -33.60008047374425
Energy: -26.22567027341499
Energy: -33.551948235926595
Energy: -33.28262011494408
Energy: -31.367445103277827
Energy: -28.23004846871824
Energy: -30.980642070755387
Energy: -29.084096266521126
Energy: -31.356100800718817
Energy: -25.572624173519724
Energy: -31.16205799415169

minimum gb energy = -33.669220306460105 eV
minimum distance =  2.88990759046255 Angstroms
sigma value = 5


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

Energy: -42.23964080781638
Energy: -42.55010041562746
Energy: -42.865895723999586
Energy: -42.9029452558913
Energy: -48.53031771798639
Energy: -47.25403475533158
Energy: -45.75197489810806
Energy: -48.212586198509634
Energy: -47.28805763425123
Energy: -45.109884107424264
Energy: -41.099150185061156
Energy: -45.8523947006596
Energy: -47.03505405456438
Energy: -48.820927188319615
Energy: -40.63794530011218
Energy: -47.14736843162629
Energy: -47.90684201541959
Energy: -48.31033788404628
Energy: -40.239480046361756
Energy: -48.2637844465256
Energy: -44.07754086369611
Energy: -45.15546274159121
Energy: -39.63138167392937
Energy: -45.672954389027325
Energy: -42.95554268617456
Energy: -44.73815570530593
Energy: -42.001231287074155
Energy: -46.88766160644847
Energy: -44.46607650501866
Energy: -44.205382184610606
Energy: -42.63321139838191
Energy: -42.48006685247623
Energy: -44.89273872765095
Energy: -45.01461384696348
Energy: -47.2379421912709
Energy: -42.465781769414626
Energy: -40.47672435786218
Energy: -43.80295686250412
Energy: -43.96339377950895
Energy: -44.23478746068182
Energy: -46.116840563872785
Energy: -45.08592762188035
Energy: -44.34341436296304
Energy: -44.974939789397034
Energy: -45.957615000702326
Energy: -46.64913811132047
Energy: -38.6919707560872
Energy: -48.775882339033224
Energy: -46.187102850077174
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Energy: -45.09265357786041
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Energy: -44.45291078671056
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Energy: -44.598909821973095
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Energy: -41.43890350107902
Energy: -43.11542043808202
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Energy: -46.04698176183925
Energy: -47.71045738029922
Energy: -43.90828342830352
Energy: -46.9698248039326
Energy: -37.316204025602794
Energy: -46.90920049980626
Energy: -44.34389369807069
Energy: -47.98231683345101
Energy: -40.885623926886765
Energy: -48.18384900642111
Energy: -48.4228718355042
Energy: -47.57674522997487
Energy: -41.175381353981976
Energy: -46.03307347321655
Energy: -50.347738856694306
Energy: -45.42383383325689
Energy: -43.01610280802488
Energy: -46.61807659144009

minimum gb energy = -50.55632434448986 eV
minimum distance =  2.88763967525699 Angstroms
sigma value = 1


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

Energy: -39.2534936850475
Energy: -33.83862281772901
Energy: -30.24210780985209
Energy: -46.37060850988243
Energy: -32.00922839525024
Energy: -36.66208304484527
Energy: -30.03548472877509
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Energy: -32.94553544105898
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Energy: -23.223993512026865
Energy: -31.982508878438527
Energy: -31.740150883231355
Energy: -31.836662448671603
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Energy: -32.58418636637821
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Energy: -28.591570684846
Energy: -25.46861971140797
Energy: -28.933786944143524
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Energy: -29.17725004312433
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Energy: -29.141471613908937
Energy: -29.18163388312485
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Energy: -30.671591952751832
Energy: -37.23240552683539
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Energy: -33.138912584523524
Energy: -33.186992456330884
Energy: -29.340594913356924
Energy: -36.57690357713618
Energy: -29.42143621515952
Energy: -37.14923072401712
Energy: -29.17648902952063
Energy: -30.531198919886577
Energy: -43.645673394092405
Energy: -30.683205998432054
Energy: -30.90212321679612
Energy: -32.44863230938994
Energy: -44.133704512202534
Energy: -31.92268622686677
Energy: -29.398057657078493
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Energy: -31.651545644730124
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Energy: -43.928955559451154
Energy: -28.916509734941975
Energy: -32.01165821346054
Energy: -28.644740665435112
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Energy: -32.08428550253304
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Energy: -32.46509895597507
Energy: -21.80700503531351
Energy: -29.70293539588335
Energy: -32.858175950692754
Energy: -30.58651880309314
Energy: -24.966660975706436
Energy: -33.28469999461689
Energy: -32.82688462847771
Energy: -32.87180090957375
Energy: -25.02018052227941
Energy: -30.177184073508794
Energy: -32.41701625602311
Energy: -29.573605106690017
Energy: -31.395733793220874
Energy: -29.703285579690693
Energy: -29.354596726823733
Energy: -29.71312504416951
Energy: -30.89476925095214
Energy: -35.44862306475206
Energy: -35.76674511054966
Energy: -36.34119327052806
Energy: -33.584505574068515
Energy: -36.01238034178397
Energy: -36.53846506180798
Energy: -36.55566983648477
Energy: -30.687435382010847
Energy: -36.48057382970431
Energy: -30.409793543180236
Energy: -38.688210461956515
Energy: -43.79399529291285
Energy: -32.56349521911659
Energy: -30.13179697210002
Energy: -32.99330229153555

minimum gb energy = -46.37060850988243 eV
minimum distance =  2.83667402430344 Angstroms
sigma value = 17


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

Energy: -44.08427072209463
Energy: -43.98451334275009
Energy: -44.55479796245699
Energy: -48.19859174610996
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Energy: -52.10954294812218
Energy: -54.54982004876314
Energy: -51.28215055334957
Energy: -52.4469618153491
Energy: -52.16776372208364
Energy: -57.554279609087125
Energy: -51.17255936563942
Energy: -53.63047362025279
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Energy: -51.888776968400265
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Energy: -59.68576852379683
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Energy: -58.87108504640599
Energy: -62.82598516560955
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Energy: -62.035932557185355
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Energy: -57.15065936759094
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Energy: -55.91476207803475
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Energy: -51.63782430510415
Energy: -49.639505460398176
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Energy: -55.71112373209998
Energy: -46.01297016981169
Energy: -44.020626482431354
Energy: -46.555066429285155
Energy: -54.139056103299616
Energy: -45.19126453956575
Energy: -52.94828525260965
Energy: -49.494901854563295
Energy: -51.28003555321836
Energy: -45.092198780822756
Energy: -52.07137679600239
Energy: -49.90886956566937
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Energy: -52.48800711562872
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Energy: -54.795712205369625
Energy: -47.119736358903914
Energy: -45.791443685752675
Energy: -49.95408469885803
Energy: -59.9759500343262
Energy: -50.03735361586861
Energy: -55.03929984922212
Energy: -53.79957244624755
Energy: -47.352879598572635
Energy: -54.948706253049586
Energy: -56.788425262849294
Energy: -55.91285645711373
Energy: -65.749343392348
Energy: -56.0950785781207
Energy: -55.59353472289445
Energy: -53.425320745418226
Energy: -65.43539735086868
Energy: -64.29518009421874
Energy: -63.44894244542215
Energy: -63.385711443532934
Energy: -54.15560054081246
Energy: -63.18696823551182
Energy: -60.88037815419356
Energy: -60.32208373286852
Energy: -60.48164164901195
Energy: -62.809552472580904
Energy: -61.46580608380336
Energy: -61.4085596706098
Energy: -52.29234320996497
Energy: -52.059395542973625
Energy: -50.32499505566308
Energy: -51.77694403509457
Energy: -52.72438984229632
Energy: -49.084607629673584
Energy: -51.251857127454734
Energy: -48.112854156328304
Energy: -50.745346238047034
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Energy: -53.17342750949531
Energy: -54.16137252575932
Energy: -52.88539223171241
Energy: -57.85141159870782
Energy: -52.290682232368596
Energy: -55.502667185321584

minimum gb energy = -67.6782243435684 eV
minimum distance =  2.86638752287115 Angstroms
sigma value = 89


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

Energy: -10.279703020088377
Energy: -25.86819983017906
Energy: -25.640905080945743
Energy: -18.992324619969402
Energy: -28.69768515570334
Energy: -30.088695574972963
Energy: -28.304884687471738
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Energy: -28.747107998172595
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Energy: -21.798095622789393
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Energy: -24.442334458045817
Energy: -25.159888042895325
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Energy: -20.863986895988056
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Energy: -25.24200805763322
Energy: -22.341336664160192
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Energy: -22.36775218731308
Energy: -30.298535904038623
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Energy: -27.301122297162383
Energy: -29.429778260873185
Energy: -29.05742526982417
Energy: -29.102768258790263
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Energy: -29.149856650805347
Energy: -27.974143437033014
Energy: -32.98244638268794
Energy: -30.555514090930092
Energy: -33.391887652566574
Energy: -30.918314542292283
Energy: -29.008599892273896
Energy: -30.889818509779474
Energy: -33.7697403361366
Energy: -31.28059642560397
Energy: -28.34116202843935
Energy: -23.64725779354727
Energy: -28.40939649415962
Energy: -25.190612633678047
Energy: -30.327736193504634
Energy: -30.568336729203804
Energy: -29.19926151590028
Energy: -30.104150706026367

minimum gb energy = -33.7697403361366 eV
minimum distance =  2.88521433685319 Angstroms
sigma value = 13


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

Energy: -46.73382406265173
Energy: -43.94230139019769
Energy: -42.89232995654981
Energy: -42.42019606200452
Energy: -49.37998534999035
Energy: -51.20103089186389
Energy: -44.781513571312395
Energy: -48.77601556263599
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Energy: -53.38274079153699
Energy: -53.389798335140576
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Energy: -54.21668617098946
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Energy: -49.569654443671936
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Energy: -51.98122373725266
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Energy: -47.37936615902454
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Energy: -50.85697253375775
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Energy: -53.774783700054485
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Energy: -52.32589180392974
Energy: -50.67550826312258
Energy: -48.626080781540075
Energy: -51.84878815970177
Energy: -51.747105839177635
Energy: -51.61641757296629
Energy: -52.32364710124067
Energy: -49.37184749560403
Energy: -43.28744876840895
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Energy: -47.350113121484874
Energy: -50.89555322575785
Energy: -53.886921601683774
Energy: -49.00204641837919
Energy: -54.478684633541576

minimum gb energy = -54.74821705417429 eV
minimum distance =  2.83047894990074 Angstroms
sigma value = 37


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

Energy: -29.40118665156042
Energy: -22.585363672807112
Energy: -22.20525967428536
Energy: -21.521199007041552
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Energy: -25.95758611540111
Energy: -23.71813141701404
Energy: -27.842317752020374
Energy: -22.475145046825112
Energy: -23.600475772420822
Energy: -26.73972039892871
Energy: -24.022689825338404
Energy: -23.30425614842785
Energy: -24.017562885675737
Energy: -29.798729574322437
Energy: -23.201994891378057
Energy: -22.483907423963036
Energy: -23.645586391224448
Energy: -23.00796584002982
Energy: -23.441260763141685

minimum gb energy = -30.20088008720749 eV
minimum distance =  2.82944977606746 Angstroms
sigma value = 25


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

Energy: -32.22973712625799
Energy: -29.39392148392482
Energy: -28.49273076880223
Energy: -31.934906832675335
Energy: -31.555378587719453
Energy: -35.96717530068292
Energy: -37.075046576265166
Energy: -35.002762458421415
Energy: -32.23736773560187
Energy: -33.476760521445364
Energy: -37.496707328518326
Energy: -33.52561234401927
Energy: -31.705601017731475
Energy: -31.33513229467076
Energy: -36.78722190250424
Energy: -33.414056939584775
Energy: -35.97245606404128
Energy: -38.30746760072854
Energy: -35.12047068527689
Energy: -37.254579154934625
Energy: -36.16346209542942
Energy: -34.48421501480862
Energy: -37.19844670124005
Energy: -35.92602837121262
Energy: -35.858794623674726
Energy: -35.28885996437767
Energy: -37.147100821837576
Energy: -36.85945629533608
Energy: -39.30254972948069
Energy: -39.942873474188914
Energy: -39.42347418358013
Energy: -39.538296896921096
Energy: -38.171378629946105
Energy: -39.91715747520853
Energy: -39.197730592442475
Energy: -38.617102800249434
Energy: -37.51941448076675
Energy: -36.82071407404925
Energy: -35.79218676705119
Energy: -32.81560164934337
Energy: -37.758149098894634
Energy: -36.059322926440245
Energy: -35.269091731493354
Energy: -36.26309988375442
Energy: -32.30604592255867
Energy: -33.02341130160035
Energy: -34.04599631764299
Energy: -33.629638889463635
Energy: -34.19108622224392
Energy: -34.97815594658826
Energy: -39.10054848541495
Energy: -35.19327895948673
Energy: -36.159681981720404
Energy: -37.8403062087106
Energy: -35.01420241473048
Energy: -37.094074257701564
Energy: -35.06403405082099
Energy: -38.47861631210135
Energy: -36.48482988101175
Energy: -39.87218403905844
Energy: -38.5610389963098
Energy: -38.68611925099535
Energy: -38.099558386666104
Energy: -39.464286552172695
Energy: -33.74651761763962
Energy: -37.369612338944094
Energy: -38.4338587002093
Energy: -36.54343247506546
Energy: -34.8339785284925
Energy: -36.435042987067945
Energy: -33.65751675694428
Energy: -37.33966403875573
Energy: -38.288577619834946
Energy: -33.901546554702925
Energy: -39.00310612895521
Energy: -35.619330269673036
Energy: -36.28356386761408
Energy: -41.701960085947086
Energy: -38.970239723730614
Energy: -39.492809953329036
Energy: -35.986319032082854
Energy: -32.32048764201139
Energy: -33.64048812912001
Energy: -29.88344646698937
Energy: -35.04260167436216
Energy: -33.353302451380266
Energy: -31.360794647034094
Energy: -33.10550753111356
Energy: -36.00732329104823
Energy: -35.35661537821145
Energy: -35.53224501547248
Energy: -35.34054474340834
Energy: -28.935407690642034
Energy: -30.358096984611294
Energy: -37.292676733854606
Energy: -32.576468205478676
Energy: -27.67895367386096
Energy: -35.65650834411104
Energy: -31.29185253703819
Energy: -34.83772934833979
Energy: -33.49727847247287
Energy: -30.49779968281154
Energy: -30.696522078953432
Energy: -33.29798221506975

minimum gb energy = -41.701960085947086 eV
minimum distance =  2.82140223040819 Angstroms
sigma value = 41


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

Energy: -43.63089533329754
Energy: -37.64372223833715
Energy: -37.4959156404658
Energy: -37.701293601586514
Energy: -38.92748611071682
Energy: -40.91916411757276
Energy: -39.42144940828445
Energy: -42.532479254965075
Energy: -40.877106216910924
Energy: -41.39112532803937
Energy: -44.53478856009365
Energy: -38.24105439606341
Energy: -42.56816469126952
Energy: -39.404059933921985
Energy: -42.65092419828026
Energy: -38.801872624204
Energy: -39.763366725286716
Energy: -45.58642112066928
Energy: -42.40288140463407
Energy: -47.416479320009785
Energy: -45.88283869825172
Energy: -45.78194113033439
Energy: -42.430927910625236
Energy: -44.410324737364746
Energy: -40.47043140952693
Energy: -43.38578507170166
Energy: -44.191189236574736
Energy: -43.016826657659124
Energy: -43.83279431480319
Energy: -43.55657619358659
Energy: -39.98271704918887
Energy: -44.764409441251416
Energy: -43.766569727871094
Energy: -43.831404830603496
Energy: -42.21336460034363
Energy: -43.20416372052714
Energy: -41.53720636475957
Energy: -43.7057682436458
Energy: -47.702655485063225
Energy: -43.1410723780729
Energy: -45.70177205926435
Energy: -42.26739412971567
Energy: -45.73549194917863
Energy: -41.37430361068444
Energy: -42.1125647604938
Energy: -40.17589316051218
Energy: -40.913793211278914
Energy: -42.087420061217756
Energy: -46.36343490455502
Energy: -41.18589622484725
Energy: -46.119075724650145
Energy: -42.723203084590466
Energy: -46.9168481847797
Energy: -47.739798765051816
Energy: -38.470485760657674
Energy: -45.943806515623635
Energy: -45.14852085127326
Energy: -43.71508321612058
Energy: -39.3488587673948
Energy: -42.63497153122963
Energy: -41.05125788329522
Energy: -38.60375424180088
Energy: -47.30277280415133
Energy: -38.399097473435994
Energy: -42.344427970467045
Energy: -45.165930007025686
Energy: -49.16387951969896
Energy: -45.911754189176065
Energy: -43.295919507091995
Energy: -45.48103297857699
Energy: -43.18279363955341
Energy: -45.28460064214907
Energy: -41.320202577237964
Energy: -42.87638275264142
Energy: -42.81135375536806
Energy: -43.1745490690744
Energy: -44.238260519249145
Energy: -44.34717978647911
Energy: -40.762132423184106
Energy: -43.167825618698295
Energy: -42.60734173148473
Energy: -43.003240195337824
Energy: -42.656134916033096
Energy: -41.908352872757256
Energy: -42.71825570649926
Energy: -43.86590848747059
Energy: -47.17753743565907
Energy: -44.4436553215207
Energy: -43.82420612706091
Energy: -41.172308255488126
Energy: -42.21200519107825
Energy: -41.139733182841276
Energy: -43.43439723315525
Energy: -43.09381144284663
Energy: -40.29519389309378
Energy: -42.98852197927005
Energy: -42.282026436992005
Energy: -41.972533493316206
Energy: -43.79668110951219
Energy: -42.034085867848006
Energy: -40.29475262838732
Energy: -43.69150801158459
Energy: -38.09207520979036
Energy: -41.239663698694564
Energy: -40.994432554181024
Energy: -39.660109715420084
Energy: -36.04517475787665
Energy: -41.46251185362344
Energy: -39.821281555915625
Energy: -38.58869828726824
Energy: -39.06167085374941
Energy: -38.57923682713668
Energy: -34.00782853761874
Energy: -41.229239321398296
Energy: -42.21360903059419
Energy: -41.5666870875707
Energy: -33.822258282086686
Energy: -38.31717354289996
Energy: -44.952952156077636
Energy: -38.31331306731861
Energy: -37.367187350886084
Energy: -32.6480150425566
Energy: -39.56022703629346
Energy: -35.2988512933085
Energy: -37.91199710271523
Energy: -39.62518358542143
Energy: -39.13472397245858
Energy: -34.474241942489314

minimum gb energy = -49.16387951969896 eV
minimum distance =  2.84487391599347 Angstroms
sigma value = 15


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

Energy: -52.321215809383126
Energy: -38.641290078853054
Energy: -44.96940528104201
Energy: -46.43522160930821
Energy: -41.968373845136185
Energy: -54.476394187481084
Energy: -52.84027651883504
Energy: -51.52641732268029
Energy: -47.589096246154455
Energy: -43.773460261850644
Energy: -44.38156993900402
Energy: -45.447561003671304
Energy: -47.53676698602312
Energy: -46.602805578361554
Energy: -44.906259072873056
Energy: -43.639926730729016
Energy: -47.01545711910464
Energy: -51.558628137217546
Energy: -52.03959024051841
Energy: -54.68665565117804
Energy: -53.55676715076762
Energy: -48.228120167374115
Energy: -46.65017110480311
Energy: -46.75432802796214
Energy: -45.22258289760931
Energy: -52.040404918897046
Energy: -46.93768518369775
Energy: -50.40662070139402
Energy: -49.13805990146099
Energy: -51.26817137900099
Energy: -51.36558148596033
Energy: -52.90399264258674
Energy: -54.78871822290713
Energy: -52.309962370901864
Energy: -48.44588956554312
Energy: -49.435430305701416
Energy: -51.864858708139856
Energy: -43.36395375961343
Energy: -54.26157866818405
Energy: -44.65643338811761
Energy: -52.09465900452594
Energy: -54.266308103734836
Energy: -50.65486855720374
Energy: -53.985345139616555
Energy: -53.2852318561474
Energy: -52.572379929284985
Energy: -48.32874615844624
Energy: -55.834536375008
Energy: -54.87142765256724
Energy: -51.9732640652783
Energy: -44.145776665641364
Energy: -50.72069373384081
Energy: -51.782002331400534
Energy: -56.93540732324789
Energy: -47.7047092755097
Energy: -58.12938673441641
Energy: -50.20560627517492
Energy: -50.177020025503516
Energy: -46.75376428301612
Energy: -50.5482741903565
Energy: -46.52589912766587
Energy: -54.70588627780854
Energy: -55.06623502391138
Energy: -53.125557918335055
Energy: -45.473442342512875
Energy: -52.77592321239226
Energy: -46.03746593187878
Energy: -56.321996331087135
Energy: -42.520338063974336
Energy: -51.38860538779237
Energy: -54.397551418472545
Energy: -55.69875016056909
Energy: -50.389767237996
Energy: -56.72545874823299
Energy: -46.275940322656886
Energy: -55.13041357475332
Energy: -48.4610612640483
Energy: -53.077861100331305
Energy: -52.38558057815858
Energy: -55.20699688509067
Energy: -48.421310126946416
Energy: -49.47678526038005
Energy: -49.79242835183216
Energy: -50.71258958353604
Energy: -51.68714730147183
Energy: -58.37382011349533
Energy: -50.75267112806125
Energy: -56.70657013618419
Energy: -51.822160904086516
Energy: -44.93153406259131
Energy: -52.31587660874294
Energy: -44.056459192386235
Energy: -51.09928785088879
Energy: -51.99570584786982
Energy: -50.03167217512865
Energy: -54.97111346527094
Energy: -46.84643719135791
Energy: -51.705435199367294
Energy: -53.67620698499376
Energy: -50.49920375283633
Energy: -50.49690977148283
Energy: -50.81062511010352
Energy: -44.190000493881186
Energy: -45.61529694024363
Energy: -48.773687493421626
Energy: -50.688135930783
Energy: -51.98745062041166
Energy: -49.07862547312107
Energy: -51.76505404509455
Energy: -44.93784823142761
Energy: -49.46122023952341
Energy: -46.89387556433201
Energy: -52.828893058511674
Energy: -47.43680217490252
Energy: -48.283296335518905
Energy: -51.03485219531769
Energy: -50.30380990587318
Energy: -53.813184968856504
Energy: -51.59536302454685
Energy: -50.00703517997298
Energy: -48.09286776839882
Energy: -46.78068735083491
Energy: -53.544125325224115
Energy: -52.14718794349639
Energy: -50.32394946603218
Energy: -44.55673068760017
Energy: -47.31449701965674
Energy: -39.80497449543472
Energy: -47.05476224807543
Energy: -37.99169937831518
Energy: -41.8878768824031
Energy: -37.99169996220958
Energy: -44.89803631598253
Energy: -42.44186663921349
Energy: -46.095991490002916
Energy: -39.64113178951231
Energy: -41.73404679575786
Energy: -43.67964596653051
Energy: -47.18624964472217
Energy: -42.406106124702795
Energy: -50.15778146037251
Energy: -47.65415993442884
Energy: -38.8560029562162
Energy: -47.598603616302874
Energy: -51.6307543111331
Energy: -48.175019580619384
Energy: -41.29180980618191
Energy: -46.9131215461549

minimum gb energy = -58.37382011349533 eV
minimum distance =  2.84787383561926 Angstroms
sigma value = 85


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

Energy: -25.554374675296906
Energy: -24.1131940599355
Energy: -22.547402328856755
Energy: -25.61846846404376
Energy: -26.12689374207918
Energy: -25.467539766567903
Energy: -25.138591976751318
Energy: -25.467525975735526
Energy: -28.02951797600208
Energy: -26.018137232973977
Energy: -23.52099229761505
Energy: -24.43229097791172
Energy: -25.101229233248112
Energy: -26.065186456506545
Energy: -27.260247844748804
Energy: -25.634895737229094
Energy: -23.800330773930114
Energy: -24.18602591347311
Energy: -25.878060357520027
Energy: -24.520231224024727
Energy: -25.481945045462073
Energy: -24.043041767869948
Energy: -26.63256578766287
Energy: -25.123789485735212
Energy: -27.030463613161167
Energy: -24.825435957958568
Energy: -25.138553651377915
Energy: -23.94254141157165
Energy: -22.504663293876394
Energy: -23.34523831110278
Energy: -24.548336798512796
Energy: -23.67904849892603
Energy: -25.009813920993867
Energy: -26.570559725387078
Energy: -26.22578070925468
Energy: -24.718113407412442
Energy: -25.86976909289634
Energy: -24.065957825843242
Energy: -25.354038870704763
Energy: -23.830154476323575
Energy: -25.734146193363674
Energy: -34.76023796586358
Energy: -24.066338385120908
Energy: -34.373751255697265
Energy: -24.32787718932148
Energy: -28.51429975897977
Energy: -24.078712414145688
Energy: -28.157973246153407
Energy: -24.359324563751464
Energy: -21.54934486559642
Energy: -24.94753193304273
Energy: -23.83142403427215
Energy: -26.93362136709446
Energy: -31.478918348375174
Energy: -22.307726471077906
Energy: -31.059609794877773
Energy: -24.117500760260103
Energy: -26.488560060483472
Energy: -24.46617796091183
Energy: -27.142619879346732
Energy: -22.17304426858969
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Energy: -24.524220456510946
Energy: -26.209802371269163
Energy: -24.87392468551412
Energy: -29.536112803628967
Energy: -25.776289855427656
Energy: -30.51009762687872
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Energy: -29.143681469923038
Energy: -22.902706318761066
Energy: -28.14944591390116
Energy: -21.240697696761522
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Energy: -25.430762492389857
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Energy: -28.754212573302635
Energy: -26.41954822919095
Energy: -29.698351792207987
Energy: -25.557285336655557
Energy: -29.528115527545786
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Energy: -27.197474262456183
Energy: -26.723894599583613
Energy: -25.711743674743904
Energy: -26.504555292957125
Energy: -22.547519605940735
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Energy: -26.8940053250789
Energy: -30.118448511619093
Energy: -23.733033245075823
Energy: -29.80931162299001
Energy: -22.133060808745277
Energy: -28.361029997814022
Energy: -25.370587620405978
Energy: -32.578795503243946
Energy: -23.60894842682585
Energy: -32.933571212068955
Energy: -24.51881987370279
Energy: -29.347777491705358
Energy: -21.822361862131693
Energy: -29.786202326594484
Energy: -23.47405776094366
Energy: -27.161399930292745
Energy: -22.66834530650829
Energy: -25.08104282331545
Energy: -26.640166786055183
Energy: -27.136039326780452
Energy: -28.762125631990777
Energy: -27.648273047619227
Energy: -24.99396697953854
Energy: -26.294315221178373
Energy: -25.6128690617408
Energy: -27.037588172475097
Energy: -25.33303280220485
Energy: -23.086643866956596
Energy: -24.395597677997632
Energy: -23.005152961171486
Energy: -24.449683266262102
Energy: -19.71556304939531
Energy: -29.520139363926056
Energy: -21.769389613415967
Energy: -25.887006602900787
Energy: -26.432849984545747
Energy: -23.08850146989798
Energy: -26.027944490898232
Energy: -24.149624477345977
Energy: -23.665072374467528
Energy: -24.056238472563546
Energy: -23.60594926940432
Energy: -28.575748314651285
Energy: -24.829280229424523
Energy: -24.847628963141027
Energy: -24.13608716270178
Energy: -27.454943941398856
Energy: -25.598746539231
Energy: -25.936185270334693
Energy: -24.613432999144987
Energy: -27.119170704205363
Energy: -28.0054735058691
Energy: -28.07485381790111
Energy: -26.280343260028925
Energy: -25.96139289087824
Energy: -25.31136277451029
Energy: -30.980099578652865
Energy: -25.135403932720312
Energy: -23.588457017166643
Energy: -21.811175842052073
Energy: -25.141940127000353
Energy: -20.695253261115305
Energy: -26.264200791510433
Energy: -23.70128210082057
Energy: -26.37227111104071
Energy: -23.701282731706765

minimum gb energy = -34.76023796586358 eV
minimum distance =  2.81217417563382 Angstroms
sigma value = 113


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