Model name: model_name=SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
a1: a1=[1, 1, -1]
a2: a2=[-1, 1, 0]
a3: a3=[1, 1, 2]
Species: species=Mo
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.459976688027382
cohesive_energy=12.679847835460636
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=120.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.0283170181170498e-18, 1.2775019478264358e-18, 1.4211819440102879e-18, 1.523428050262266e-18, 1.6017648746050619e-18, 1.6629952590266398e-18, 1.71170142870024e-18, 1.7517878880829197e-18, 1.78612253334954e-18, 1.81669206352626e-18, 1.84463402402322e-18, 1.87058928549402e-18, 1.89479817443376e-18, 1.91735682144048e-18, 1.93816909591614e-18, 1.95715488902904e-18, 1.97418602664846e-18, 1.98915035641002e-18, 2.0019517477156798e-18, 2.01251009173374e-18, 2.0207452796325e-18, 2.02665731141196e-18, 2.0301981217731e-18, 2.03138373248226e-18, 2.03006994764238e-18, 2.02576009249692e-18, 2.0177972746259398e-18, 2.0053643839461e-18, 1.98748409271066e-18, 1.9629868119768e-18, 1.9304626263065996e-18, 1.88818118493534e-18, 1.83413976707052e-18, 1.7659190859948e-18, 1.6807473761313598e-18, 1.5752953144347479e-18, 1.4456519877413699e-18, 1.286993242206252e-18, 1.0931458912585919e-18, 8.559228122986499e-19, 5.64132801537936e-19, 2.0228761745557198e-19, -2.51291791983096e-19, -8.27527435814268e-19, -1.5712370010208257e-18, -2.54879065466622e-18, -3.8626716251442595e-18, -5.6813984529957e-18, -8.295846306123239e-18, -1.22194807521912e-17, -1.8392186670003e-17, -2.87600318862804e-17, -4.8016432632662994e-17, -8.961775002279e-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: 0.05974343744581501
Energy: 0.5406289012263594
Energy: 0.17518396170835152
Energy: 0.18030234027280154
Energy: 0.5294668024349767
Energy: 0.17131271056610844
Energy: 0.5367650312182835
Energy: 0.17353300520489676
Energy: 0.17780245583043955
Energy: 0.07675554422703655
Energy: 0.18213519761929997
Energy: 0.17229808794517268
Energy: 0.5497388154949369
Energy: 0.07003351859697363
Energy: 0.0672510511887091
Energy: 0.1844108092331404
Energy: 0.17459049020692985
Energy: 0.5503489308262245
Energy: 0.17312406323151247
Energy: 0.5201170455167713
Energy: 0.17512447331939146
Energy: 0.18617856326690205
Energy: 0.512151947448049
Energy: 0.08228696771222435
Energy: 0.175727968911744
Energy: 0.5169885865938615
Energy: 0.08262638215369197
Energy: 0.06172284977960333
Energy: 0.5363996744534186
Energy: 0.1738612943227155
Energy: 0.07254136816037388
Energy: 0.518815009329621
Energy: 0.18619699317054828
Energy: 0.17955890773749622
Energy: 0.1806647718239917
Energy: 0.18961225847456806
Energy: 0.06618033413833323
Energy: 0.1074775687474147
Energy: 0.17277206493004177
Energy: 0.10877172165950186
Energy: 0.07649323563926248
Energy: 0.17699535190676677
Energy: 0.17676360891518128
Energy: 0.08991090754437885
Energy: 0.061364620451284414
Energy: 0.18845050004732652
Energy: 0.17873217214777154
Energy: 0.17508881666630838
Energy: 0.19001547314705866
Energy: 0.061168011325686285
Energy: 0.17173941508113896
Energy: 0.17864425131541162
Energy: 0.5232601566427199
Energy: 0.06343778689930425
Energy: 0.09817940817555167
Energy: 0.1829231594153884
Energy: 0.06306174745871165
Energy: 0.07087379770620822
Energy: 0.517082196320626
Energy: 0.18838520809020562
Energy: 0.10103546100108261
Energy: 0.5146935223764892
Energy: 0.17701585449047308
Energy: 0.5158216582089709
Energy: 0.1779264681786988
Energy: 0.18635777808814474
Energy: 0.06379318067936597
Energy: 0.07626103274204267
Energy: 0.516045969584595
Energy: 0.17400683728113517

minimum gb energy = 0.05974343744581501 eV
minimum distance =  2.12903307155514 Angstroms
sigma value = 3


========================================
theta = 23.07391806563098
========================================

Energy: 5.386667184252432
Energy: 4.957333342026677
Energy: 4.900485436547811
Energy: 4.706064475112792
Energy: 4.941522351064906
Energy: 4.9239190461382
Energy: 4.826204000361863
Energy: 4.905712945528338
Energy: 4.897467658567511
Energy: 5.806713141328723
Energy: 4.552348625981624
Energy: 4.8444125848942825
Energy: 4.880247148190052
Energy: 5.1074348002621335
Energy: 5.225036543586274
Energy: 4.81573246563852
Energy: 4.828781604682583
Energy: 4.885754644288415
Energy: 4.928262456040569
Energy: 4.9440467287139676
Energy: 4.258197716538918
Energy: 4.520346768809718
Energy: 4.926625687154745
Energy: 4.557907909318242
Energy: 5.1455300989184325
Energy: 4.974398907033402
Energy: 5.122123578810969
Energy: 5.005742820233377
Energy: 4.95115883724301
Energy: 4.651250934365197
Energy: 5.095637667050116
Energy: 4.950467159753787
Energy: 5.5096094795177075
Energy: 4.633182155250146
Energy: 4.6250697620404235
Energy: 4.9461488940366225
Energy: 4.864006537853126
Energy: 4.722579726277522
Energy: 4.994796076608026
Energy: 5.0072947102851915
Energy: 4.6578879445651555
Energy: 5.082248065221219
Energy: 4.987095774724214
Energy: 5.028701847678449
Energy: 4.813185318830516
Energy: 4.939154466399476
Energy: 4.90386659254952
Energy: 4.628850133634038
Energy: 4.7464631257198295
Energy: 4.620326323745566
Energy: 4.4429405679698935
Energy: 4.299948587503387
Energy: 4.592641931206881
Energy: 4.655077502751651
Energy: 5.2284177190606185
Energy: 4.547002870900806
Energy: 4.888593533123275
Energy: 4.1307728865585105
Energy: 4.603286149988916
Energy: 4.532605710987499
Energy: 4.549065278772876
Energy: 4.620313502727261
Energy: 4.644188486647563
Energy: 4.505924051199089
Energy: 4.620644758319582
Energy: 4.599843524682452
Energy: 4.535008987489086
Energy: 4.886404343526882
Energy: 5.074336708962622
Energy: 4.534238564647746
Energy: 4.530354538834316
Energy: 4.494346524552231
Energy: 4.291758500223816
Energy: 4.538772316060205
Energy: 4.715706094054555
Energy: 4.5110165486700735
Energy: 4.420121222706432
Energy: 4.515314429838849
Energy: 4.623433447181702
Energy: 4.631993168379539
Energy: 4.491876735702016
Energy: 4.542425268335074
Energy: 4.4369184216461965
Energy: 4.4130158752629045
Energy: 4.510047135197739
Energy: 4.5490187254766745
Energy: 4.497846670836604
Energy: 4.495146579693806
Energy: 4.523649649987415
Energy: 4.671990497337441
Energy: 4.629133129918237
Energy: 4.847485449715854
Energy: 4.411233291668949
Energy: 4.379736878517209
Energy: 4.508803363434235
Energy: 4.544908584943546
Energy: 4.668003923324825
Energy: 4.672121461475615
Energy: 4.66534320318424
Energy: 4.5221544775276135
Energy: 4.567882870556344
Energy: 4.764948731355847
Energy: 4.844967951350128
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Energy: 4.5045749773891615
Energy: 4.510219605797483
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Energy: 4.775060359727103
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Energy: 4.874149335720189
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Energy: 4.802531212164751
Energy: 4.995202794551381
Energy: 4.916577224905832
Energy: 4.874932415601232
Energy: 4.7104280708173425
Energy: 4.652049234068169
Energy: 4.92514043130848
Energy: 4.807942680925375
Energy: 4.899495043327944
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Energy: 4.532579251679024
Energy: 5.149351141771865
Energy: 5.010842420342492
Energy: 4.911963102953129
Energy: 4.8194646322034576
Energy: 5.212506569183082
Energy: 4.904214421790408
Energy: 5.201726839798757
Energy: 5.230670707436213
Energy: 4.863785311240104
Energy: 4.8086687857080195
Energy: 4.346981489906505
Energy: 4.9617940623003784
Energy: 4.782544356962544
Energy: 4.725347793025316
Energy: 4.681098676886643
Energy: 5.080906365068495
Energy: 4.923990412162059
Energy: 4.935378559403642
Energy: 4.997064256802143
Energy: 4.909867851001031
Energy: 4.960840025980185
Energy: 4.9728338517097175
Energy: 4.980300096110424
Energy: 4.504614179529009
Energy: 5.279320252431098
Energy: 5.226635298849133
Energy: 4.927180456393654
Energy: 4.899324806162011
Energy: 4.9382726917593525
Energy: 4.963621768315706
Energy: 5.524407041810624
Energy: 4.6934504255121485
Energy: 6.146839912258131
Energy: 4.9753794549613986
Energy: 5.003979599437654
Energy: 4.938453867074884
Energy: 5.133184957428873
Energy: 4.638595218789267
Energy: 4.914285291367654
Energy: 4.985090064054384
Energy: 4.777351629906566
Energy: 4.754986712534613
Energy: 5.073160003031853
Energy: 4.609559414528304
Energy: 4.948505382077428
Energy: 4.975194075688623
Energy: 4.780733785770263
Energy: 4.730795508643484
Energy: 4.811988447993384
Energy: 5.024634385975748
Energy: 4.948200611727202
Energy: 4.906112884575155
Energy: 5.833466330049949
Energy: 4.736881568786276
Energy: 4.828307706059423
Energy: 4.950178575196001
Energy: 4.9396017455799806
Energy: 4.602354703378784
Energy: 4.729733340426207
Energy: 4.90310031547441
Energy: 5.243789037089365
Energy: 5.093640355508059
Energy: 5.212122017510682
Energy: 5.075519940951961
Energy: 4.902427975049852
Energy: 5.0128444149764375
Energy: 4.838884282305291
Energy: 4.487370850298442
Energy: 4.158605025244886
Energy: 4.752312390698376
Energy: 4.577695379972453
Energy: 4.455989679568312
Energy: 4.93379073240663
Energy: 4.742163816085091
Energy: 5.013299415054357
Energy: 4.874756662440694
Energy: 4.744971165857558
Energy: 4.79451012445775
Energy: 4.893586914749189
Energy: 4.726470313129831
Energy: 4.682935381357615
Energy: 4.52453783057004
Energy: 4.453591664468326
Energy: 4.25107449096276
Energy: 4.282668311486653
Energy: 4.573540376555889
Energy: 4.613150125341555
Energy: 4.542200859329368
Energy: 4.783187319121829
Energy: 4.3227343279268435
Energy: 4.751834083324232
Energy: 4.304171774719206
Energy: 4.530582318852149
Energy: 4.366554362865872
Energy: 4.5178277746196525
Energy: 3.5245463234239094
Energy: 4.456595638842584
Energy: 4.6377088771884845
Energy: 4.625250036738405
Energy: 4.620389958867448
Energy: 4.736877123280482
Energy: 4.770318284094118
Energy: 4.631686744499816
Energy: 4.590752538346671
Energy: 4.622561491524604
Energy: 4.171288448286508
Energy: 4.450998211925585
Energy: 4.433808038440673
Energy: 4.460206100149763
Energy: 4.521712980345507
Energy: 4.272134058117968
Energy: 4.831870530084333
Energy: 4.618290846657661
Energy: 4.6500786025326395
Energy: 3.5445287318821777
Energy: 3.4781610118404327
Energy: 4.291644670838342
Energy: 4.590091851807191
Energy: 4.643520130249886
Energy: 4.729154803031231
Energy: 4.621883821982222
Energy: 4.751200063200598
Energy: 4.954639149100398
Energy: 4.531108811619957
Energy: 4.6245712166171815
Energy: 4.989863756448999
Energy: 4.920579529126162
Energy: 4.961590094461579
Energy: 4.630355854707209
Energy: 4.717219870524663
Energy: 4.616671791948803
Energy: 4.61542669585254
Energy: 4.8281856995866415
Energy: 4.97775230370607
Energy: 4.817954344393178
Energy: 4.59895375490202
Energy: 5.1082053703308326
Energy: 4.939210780103426
Energy: 4.8133333544989725
Energy: 5.212724540176715
Energy: 4.59140723680443
Energy: 4.665859146987228
Energy: 4.829926010402691
Energy: 4.928317579070963
Energy: 4.429080680528672
Energy: 4.546931120920018
Energy: 4.947422186651591
Energy: 4.623008205909477
Energy: 4.583379717000812
Energy: 5.271171206366223
Energy: 4.9697816946092415
Energy: 4.959802563130619
Energy: 5.209925919427216
Energy: 4.918058943980473
Energy: 4.547733659518006
Energy: 5.375875186580399
Energy: 4.846777414971664
Energy: 4.924462873008698
Energy: 4.714194009923387
Energy: 4.7590934899278325
Energy: 4.930664650566093
Energy: 4.818803636806682
Energy: 4.988266859122476
Energy: 5.116562134976688
Energy: 4.972476924441069

minimum gb energy = 3.4781610118404327 eV
minimum distance =  1.98811665339582 Angstroms
sigma value = 75


========================================
theta = 34.04773236999154
========================================

Energy: 4.627045680687793
Energy: 4.511869697223375
Energy: 4.626129281129248
Energy: 4.400080136388335
Energy: 4.648707045488662
Energy: 4.494849120764587
Energy: 4.478342411841321
Energy: 4.50397144495824
Energy: 4.569621109519342
Energy: 4.478960078475984
Energy: 4.420096861416449
Energy: 4.565991584904883
Energy: 4.716977747207676
Energy: 4.484092098395794
Energy: 4.573263600114803
Energy: 4.703980216872466
Energy: 4.4818217662141
Energy: 4.496144743846449
Energy: 4.604247115263332
Energy: 4.524969321615533
Energy: 4.765987234547817
Energy: 4.408585834477556
Energy: 4.510201374547019
Energy: 4.45167026454185
Energy: 4.438741824815752
Energy: 4.449532453285349
Energy: 4.634443920569534
Energy: 4.601800385865567
Energy: 4.610341079499427
Energy: 4.611650213015369
Energy: 4.491483238048106
Energy: 4.647490406625217
Energy: 4.638567446650864
Energy: 4.661054732970737
Energy: 4.443812865191578
Energy: 4.616860306816092
Energy: 4.626349911739312
Energy: 4.679023710006252
Energy: 4.497930848130958
Energy: 4.623784390159953
Energy: 4.74031527263259
Energy: 4.493105633104962
Energy: 4.6207735756002295
Energy: 4.661379428983733
Energy: 4.503689084339293
Energy: 4.64878252670646
Energy: 4.500091705439211
Energy: 4.595046396096998
Energy: 4.505311783666877
Energy: 4.546738502711526
Energy: 4.503810251454623
Energy: 4.485421277568349
Energy: 4.51314568475154
Energy: 4.505354667388427
Energy: 4.659867452466091
Energy: 4.466069026939588
Energy: 4.495056413356168
Energy: 4.489423567850447
Energy: 4.4873284508824
Energy: 4.460824013173723
Energy: 4.459965188751341
Energy: 4.629031820642845
Energy: 4.496238704554345
Energy: 4.510410008073956
Energy: 4.727941592503629
Energy: 4.427742255009315
Energy: 4.495174008321075
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Energy: 4.684987229044031
Energy: 4.4878370341306795
Energy: 4.4291183995360575
Energy: 4.514603118180321
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Energy: 4.5672171112829005
Energy: 4.370157123958175
Energy: 4.469013432750063
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Energy: 4.386080290618708
Energy: 4.6702131044621495
Energy: 4.463172134523985
Energy: 4.337742272167689
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Energy: 4.694829777288843
Energy: 4.483829536138033
Energy: 4.767616547250064
Energy: 4.662731797903377
Energy: 4.301355847418878
Energy: 4.302620739544383
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Energy: 4.328587938833235
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Energy: 4.37400306160099
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Energy: 4.5575652117855805
Energy: 4.488261206396443
Energy: 4.621286342512853
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Energy: 4.487945572256865
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Energy: 4.6813671263538765
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Energy: 4.68431065866281
Energy: 4.571462674311005
Energy: 4.602319154004931
Energy: 4.584760296985509
Energy: 4.600668552103483
Energy: 4.685323334083865
Energy: 4.659470946545766
Energy: 4.500365119298877
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Energy: 4.775177303667472
Energy: 4.617123007577108
Energy: 4.509250547348032
Energy: 4.47854876237472
Energy: 4.679967039208169
Energy: 4.735316236650198
Energy: 4.522122136736337
Energy: 4.5054945346787365
Energy: 4.520439105685123
Energy: 4.552747476303599
Energy: 4.463296584861483
Energy: 4.463399038544115
Energy: 4.505198562123668
Energy: 4.519729298416676
Energy: 4.671475550814981
Energy: 4.426769618708533
Energy: 4.50818900024794
Energy: 4.732668504875816
Energy: 4.493173369666031
Energy: 4.529108920266628
Energy: 4.504948124009608
Energy: 4.5021236358342716
Energy: 4.463239852669445
Energy: 4.721362567287363
Energy: 4.569798033543779
Energy: 4.571372799770895
Energy: 4.6071657968100395
Energy: 4.886234228921189
Energy: 4.5360571226392725
Energy: 4.483012042582671
Energy: 4.544531830600282
Energy: 4.71341414066348
Energy: 4.472857697423975
Energy: 4.606164793141502
Energy: 4.448748936400693
Energy: 4.576105606520085
Energy: 4.443911980856465
Energy: 4.770628120266384
Energy: 4.490201023661672
Energy: 4.914923406365242
Energy: 4.961256439345587
Energy: 4.506133587800631
Energy: 4.770859099461919
Energy: 4.71759143477203
Energy: 4.666196847186771
Energy: 4.569086432663065
Energy: 4.720372084431988
Energy: 4.519321565786683
Energy: 4.644889736277282
Energy: 4.605478766410385
Energy: 4.636198284739586
Energy: 4.3872572848123115
Energy: 4.808752847178595
Energy: 4.556449931322242
Energy: 4.307521561185533
Energy: 4.518600775537686
Energy: 4.532925518841347
Energy: 4.430698330282415
Energy: 4.646293117218038
Energy: 4.762880250918475
Energy: 4.713401981543488
Energy: 4.675790986655003
Energy: 4.515722901294939
Energy: 4.688792407877661
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minimum gb energy = 3.9732048520064955 eV
minimum distance =  1.97881532375533 Angstroms
sigma value = 105


========================================
theta = 38.572650822227786
========================================

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Energy: 4.923255793416196
Energy: 4.629407586244498
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Energy: 4.6303949309314065
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Energy: 4.740354712501923
Energy: 4.725364887609518
Energy: 4.755617090844728
Energy: 4.728765591247704
Energy: 4.721978328314129
Energy: 4.739205662460423
Energy: 4.742835436870506
Energy: 4.753555941673752
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Energy: 4.712483562914852
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Energy: 4.781760841014577
Energy: 4.68724269379729
Energy: 4.685769833001469
Energy: 4.8451680994332404
Energy: 4.689622418364729
Energy: 4.689391405944319
Energy: 4.728855747622538
Energy: 4.858524804601423
Energy: 4.672501161818784
Energy: 4.666684622763682
Energy: 4.638360369820534
Energy: 5.019230800635514
Energy: 4.658290426365915
Energy: 4.720398369331809
Energy: 4.737005724176942
Energy: 4.77196178642291
Energy: 4.665229372114771
Energy: 4.665643517695736
Energy: 4.650682202754239
Energy: 4.859923067227102
Energy: 4.661234047715398
Energy: 4.581826234757045
Energy: 4.662714613548488
Energy: 4.752212940427795
Energy: 4.737611389316847
Energy: 4.665077842894808
Energy: 4.736771853740776
Energy: 4.660740956077929
Energy: 4.650845588627994
Energy: 4.680912716073789
Energy: 4.6104116109400515
Energy: 4.612693210568047
Energy: 4.784517235841031
Energy: 5.021395977261088
Energy: 4.789204407515951
Energy: 4.7173574448539055
Energy: 4.685096502174543
Energy: 4.737381039838153
Energy: 4.8417204818388075
Energy: 4.612731959577648
Energy: 4.612218685565603
Energy: 4.614364978470185
Energy: 4.72784895620431
Energy: 4.616776611749581
Energy: 4.5843572377693045
Energy: 4.71714688239977
Energy: 4.812326459283233
Energy: 4.602444588621435

minimum gb energy = 4.5204638280280705 eV
minimum distance =  2.00238225213731 Angstroms
sigma value = 165


========================================
theta = 44.41530859719298
========================================

Energy: 5.421279827551291
Energy: 4.810382892436284
Energy: 4.743914133150501
Energy: 4.7512539844073345
Energy: 4.898896031759269
Energy: 4.753674796403004
Energy: 4.742085346450676
Energy: 4.740651744457935
Energy: 4.74609830045929
Energy: 4.713509388485695
Energy: 4.757773741025644
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Energy: 4.898556808984764
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Energy: 4.894322715379169
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Energy: 4.743932434365208
Energy: 4.930490524913754
Energy: 5.073012844652464
Energy: 4.753263871952953
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Energy: 4.812636073048658
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Energy: 4.738995350767007
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Energy: 4.746890783931581
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Energy: 4.752800070884661
Energy: 4.756866318021377
Energy: 4.919613276507481
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Energy: 4.8396307471103
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Energy: 4.816798903144358
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Energy: 4.749196514125866
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Energy: 4.749039250538013
Energy: 4.830323999836538
Energy: 4.742463461534861
Energy: 4.747935456987679
Energy: 4.7517125504673725
Energy: 4.745276868496509
Energy: 4.911918879404876
Energy: 4.899306050523182
Energy: 4.74515796707245
Energy: 4.74836250387627
Energy: 4.747914034281354
Energy: 4.847170649501724
Energy: 4.743050850035933
Energy: 4.89810321795286
Energy: 4.751126691887759
Energy: 4.743917770600186
Energy: 4.754279824097092
Energy: 4.905123757744105
Energy: 4.740408486907956
Energy: 4.746714840604813
Energy: 4.740881297530963
Energy: 4.825821237810728
Energy: 4.745552378473248
Energy: 4.748311087709574
Energy: 4.702688702893243
Energy: 4.742997838656192
Energy: 4.7488109511629055
Energy: 5.088813165497624
Energy: 4.746028635731102
Energy: 4.755940266345308
Energy: 4.747001179969766
Energy: 4.709229989175308
Energy: 4.893249387990994
Energy: 4.745241117102478
Energy: 4.745212448579428
Energy: 4.748353781468754
Energy: 4.895183073405226
Energy: 4.70293089585003
Energy: 4.7073800779470805
Energy: 4.901258213293484
Energy: 5.106785934198104

minimum gb energy = 4.702688702893243 eV
minimum distance =  1.99609008935306 Angstroms
sigma value = 41


========================================
theta = 52.20027756457278
========================================

Energy: 11.806592197105518
Energy: 4.056461348899219
Energy: 4.309491397408202
Energy: 4.2125249037288
Energy: 3.9762966228684165
Energy: 3.8992717851378145
Energy: 4.01686175549628
Energy: 4.179468279562089
Energy: 4.341505746894094
Energy: 3.8599662208512564
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Energy: 3.946934046274485
Energy: 3.8401349709993475
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Energy: 4.052087198216001
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Energy: 3.853202534567326
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Energy: 3.8419560262601697
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Energy: 4.044459552246848
Energy: 4.233164079971376
Energy: 4.250900009399495
Energy: 3.8847930086602607
Energy: 3.9423988726183556
Energy: 4.005808976283703
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Energy: 4.024928737162616
Energy: 3.87855680678283
Energy: 3.870551642488266
Energy: 3.808703312874428
Energy: 4.0160437608359505
Energy: 3.9257642339730148
Energy: 3.9968958701500656
Energy: 3.858227214193175
Energy: 3.9570164388966163
Energy: 3.8521385323177717
Energy: 3.8545139067346663
Energy: 3.8547241121483773
Energy: 3.7811132091379323
Energy: 3.7191722568190655
Energy: 3.7177394405095567
Energy: 3.8841353593143793
Energy: 3.577541654006313
Energy: 3.5723610224812408
Energy: 4.195826271674681
Energy: 4.381567458873601
Energy: 4.0855271303578355
Energy: 4.016294755959753
Energy: 4.016556934811668
Energy: 4.165188457980925
Energy: 4.287587230964381
Energy: 4.315265010075331
Energy: 3.585357711479555
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Energy: 4.01909024649812
Energy: 4.261729350964543
Energy: 4.313449233475615
Energy: 3.8848629238549566
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Energy: 4.250224406444282
Energy: 3.9622972075622314
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Energy: 4.006946490028064
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Energy: 4.0173005725663025
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Energy: 4.093447268110163
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Energy: 4.134912621144789
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Energy: 3.8343251616871328
Energy: 3.8564189247183847
Energy: 3.867217233016716
Energy: 3.880950426292569
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Energy: 4.223113936476977
Energy: 3.8599118707568434
Energy: 3.908956483246964
Energy: 3.8121334436777454
Energy: 3.8481086460756693
Energy: 3.87497436350368
Energy: 4.28014819043858
Energy: 3.8404500770489234
Energy: 3.922433965369901
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Energy: 3.723074936517899
Energy: 3.871889952844861
Energy: 4.234821390185654
Energy: 3.874546675555886
Energy: 3.889705293552208
Energy: 4.3653566428928094
Energy: 4.219608216375599
Energy: 3.8510379857588077
Energy: 3.9056463980383755
Energy: 3.969063588370472
Energy: 3.9327311246957226
Energy: 4.289213563974712
Energy: 3.782159075417115
Energy: 3.550065596120374
Energy: 4.246845257636207
Energy: 3.780510898379977
Energy: 3.88241668428535
Energy: 3.8514922329908576
Energy: 4.048275062393252
Energy: 4.014175630841448
Energy: 4.2381439988386145
Energy: 4.300295676049936
Energy: 3.865567249608598
Energy: 3.560257220571582
Energy: 4.178586526364484
Energy: 3.939072677999059
Energy: 3.9331174722399003
Energy: 4.174264279024034
Energy: 3.7907283344039513
Energy: 3.934275744870352
Energy: 4.046658900828657
Energy: 3.8756617749941245
Energy: 3.784485437308336
Energy: 3.7673543325101146
Energy: 3.8607502407446344
Energy: 3.8414093804814087
Energy: 3.8457532966825534
Energy: 3.936988010565886
Energy: 3.91777573550421
Energy: 3.9991084261843706
Energy: 4.127534546707271
Energy: 3.8170075394035865
Energy: 3.849785193176824
Energy: 3.8433526832364353
Energy: 3.826548325999646
Energy: 3.8404187340853837
Energy: 3.8383509179383055
Energy: 3.9472134984650316
Energy: 3.856816719224555
Energy: 3.8304733410269773
Energy: 3.934074761009806
Energy: 4.1927245722380375
Energy: 4.156214220204135
Energy: 3.9481422533029087
Energy: 3.9061540014452123
Energy: 3.8412806963402937
Energy: 3.9346291808652865
Energy: 3.8414192077317404
Energy: 3.8473345111435133
Energy: 3.8572925701291183
Energy: 3.844218838947923
Energy: 3.7195860963339005
Energy: 3.705432195541185
Energy: 3.9354231772223227
Energy: 3.9284421742335907
Energy: 3.7299929454238168
Energy: 3.899728678590451
Energy: 3.8116106633578126
Energy: 3.9127757806459815
Energy: 3.9145945677335154
Energy: 3.914912425894132
Energy: 3.6991174606850237
Energy: 3.7123719590442623
Energy: 4.036957187643485
Energy: 4.136136538698228

minimum gb energy = 3.550065596120374 eV
minimum distance =  1.97884725184753 Angstroms
sigma value = 185


========================================
theta = 62.96430821058772
========================================

Energy: 11.309507974343536
Energy: 5.744853723775498
Energy: 5.774295098833785
Energy: 5.839104487909194
Energy: 5.757959286145777
Energy: 5.818608058696671
Energy: 5.815744736543177
Energy: 5.940021314000101
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Energy: 5.756448753348054
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Energy: 5.46266014593039
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Energy: 5.757305744042719
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Energy: 5.809152209476277
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Energy: 5.538095163157606
Energy: 5.522739213183749
Energy: 5.542473936539134
Energy: 5.530635598134419
Energy: 5.747776992272925
Energy: 5.805673708211598
Energy: 5.818240917971625
Energy: 5.744597957396646
Energy: 5.751544107593992
Energy: 5.746401702568224
Energy: 5.770354553691244
Energy: 5.746750708142801
Energy: 5.755917604358866
Energy: 5.542143630921694
Energy: 5.644232306115145
Energy: 5.491654410185839
Energy: 5.750954330473678
Energy: 5.816709170242022
Energy: 5.525694698745747
Energy: 5.49161899455883
Energy: 5.749308303545205
Energy: 5.765391648044128
Energy: 5.749407356251272
Energy: 5.83316739449081
Energy: 5.820401831014899
Energy: 5.8104676054876006
Energy: 5.757555357111779
Energy: 5.821247499131507
Energy: 5.751060982206955
Energy: 5.853710562343047
Energy: 5.7785251164079305
Energy: 5.7524347359823995
Energy: 5.46400244755821
Energy: 5.740671910573011
Energy: 5.760458440007489
Energy: 5.80513864920758
Energy: 5.815338591229467
Energy: 5.646853409196218
Energy: 5.551469172651386
Energy: 5.7477120554611245
Energy: 5.737665147765491
Energy: 5.746405021952068
Energy: 5.75857203401898
Energy: 5.768150150234738
Energy: 5.622738542225648
Energy: 5.533981349492007
Energy: 5.531432752254718
Energy: 5.544849313455791
Energy: 5.526764780024166
Energy: 5.5332085093832974
Energy: 5.539903827650697
Energy: 5.75029470234895
Energy: 5.75201119892575
Energy: 5.822333970252389
Energy: 5.817588617387083
Energy: 5.810113767570226
Energy: 5.7550108683142485
Energy: 5.755939410034872
Energy: 5.753058304930186
Energy: 5.548093523881482
Energy: 5.75487136235515
Energy: 5.524497590397351
Energy: 5.628953544218752
Energy: 5.490986125770914
Energy: 5.500316069180143
Energy: 5.794691297537428
Energy: 5.82837568476331
Energy: 5.8028353620025275
Energy: 5.8177109999902505
Energy: 5.736000111068885
Energy: 5.829082164873976
Energy: 5.7498941452986525
Energy: 5.753919355382883
Energy: 5.497511872144268
Energy: 5.492127540766994
Energy: 5.631203364494289
Energy: 5.48741488242587

minimum gb energy = 5.46266014593039 eV
minimum distance =  1.97516631168211 Angstroms
sigma value = 33


========================================
theta = 69.97282751604145
========================================

Energy: 4.990633962331377
Energy: 4.837882011579755
Energy: 4.796104639464782
Energy: 4.805779871814909
Energy: 4.808139376149684
Energy: 5.2711532730089425
Energy: 5.3611081930576905
Energy: 5.245152664502307
Energy: 4.857263718998671
Energy: 4.853931997257845
Energy: 4.927842726073056
Energy: 5.357034612420355
Energy: 5.228119233302581
Energy: 5.205147548631797
Energy: 5.219570502357728
Energy: 4.895613073118418
Energy: 4.906612297054371
Energy: 4.8109327225093415
Energy: 4.843165353779019
Energy: 4.942670757194624
Energy: 4.906069989047997
Energy: 5.029444346705788
Energy: 4.8012728461970156
Energy: 4.844972383671594
Energy: 4.7893558462878945
Energy: 4.903577014352892
Energy: 4.894296651706742
Energy: 4.897921849269914
Energy: 4.904626302671323
Energy: 4.898786149414873
Energy: 4.9477337819011336
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Energy: 5.023535453768518
Energy: 4.90163732805874
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Energy: 4.800932640270061
Energy: 4.842187276021646
Energy: 4.907087190929491
Energy: 4.933716050260004
Energy: 4.897863987879703
Energy: 4.925378330062331
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Energy: 5.427908805176448
Energy: 5.4287417199039005
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Energy: 4.901831219701577
Energy: 4.858639029185087
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Energy: 5.176019697439907
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Energy: 4.837140815380042
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Energy: 4.799287890172683
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Energy: 4.815874659924547
Energy: 4.762999905936584
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Energy: 4.972081722743333
Energy: 4.901342806369973
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Energy: 4.839592100624783
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Energy: 5.273629411337484
Energy: 4.789808411230533
Energy: 5.442280669879685
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Energy: 5.6553337625291835
Energy: 4.8201652099094
Energy: 4.764710232037451
Energy: 4.843670765020488
Energy: 4.78900325147055
Energy: 5.412930154525646
Energy: 5.566643072540177
Energy: 5.203571209973019
Energy: 5.220752931403134
Energy: 4.821272367465993
Energy: 4.852402587733548
Energy: 4.854221222539811
Energy: 4.843092173012671
Energy: 4.84795512157703
Energy: 4.831069554815147
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Energy: 4.876775174116915
Energy: 5.02998270452164
Energy: 4.8704194213591485
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Energy: 4.83711419415951
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Energy: 4.849334352176245
Energy: 4.8361747743653565
Energy: 4.824092316684393
Energy: 4.89508681034096
Energy: 5.0389443641448395
Energy: 4.8392163868506435
Energy: 4.942393332930461
Energy: 4.8240826089519855
Energy: 4.811127432036969
Energy: 5.519872838893592
Energy: 5.406494914173947
Energy: 4.832022390778463
Energy: 4.8844304124116995
Energy: 4.8897552274695935
Energy: 4.997079456013097
Energy: 4.813445340162113
Energy: 5.2607318690239655
Energy: 4.834562872299599
Energy: 5.497160275597797
Energy: 5.21435338476138
Energy: 4.921699623392728
Energy: 5.0167889298475785
Energy: 5.177485618281133
Energy: 5.252020528502422
Energy: 5.286893376431263
Energy: 5.500212141820972
Energy: 5.4869644396943915
Energy: 4.850127858708056
Energy: 5.13504630641199
Energy: 4.80982699598801
Energy: 4.841013099121297
Energy: 5.418247391965061
Energy: 5.219233128743632
Energy: 5.163777530961488
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Energy: 5.356541281982268
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Energy: 4.795968656895707

minimum gb energy = 4.74785718997985 eV
minimum distance =  1.95069660194722 Angstroms
sigma value = 219


========================================
theta = 78.46304096718453
========================================

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Energy: 3.2450912730290984
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Energy: 3.5314846717738586
Energy: 3.2452957449699373
Energy: 3.251553102273187
Energy: 3.5424041008288034
Energy: 3.5816745437541155

minimum gb energy = 3.1898730081156774 eV
minimum distance =  2.03108718265695 Angstroms
sigma value = 15


========================================
theta = 88.83061719438597
========================================

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minimum gb energy = 4.885557984466608 eV
minimum distance =  1.97025360879129 Angstroms
sigma value = 293


========================================
theta = 91.16938280561406
========================================

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Energy: 5.401471857226575
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Energy: 5.491909959868568
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Energy: 5.134424605443988
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Energy: 5.380583895901203
Energy: 5.170746265433321
Energy: 5.201372315655623
Energy: 5.312311567780512
Energy: 5.309378689967389
Energy: 5.412766904482262
Energy: 5.321017201277726
Energy: 5.067974330384297
Energy: 5.08488795941453
Energy: 5.230608970293544
Energy: 5.152851883614601
Energy: 5.163676748638198
Energy: 5.390829088079604
Energy: 5.421115857274918
Energy: 5.2836533073029255
Energy: 5.579237556991065
Energy: 5.100632637992444
Energy: 5.199038190305318
Energy: 5.232087179389409
Energy: 5.239295146125371
Energy: 5.126093490960323
Energy: 5.126778644441519
Energy: 5.386437348982253
Energy: 5.233862696916275
Energy: 5.404528135797557
Energy: 5.584765305629603
Energy: 5.592989331998659
Energy: 5.337420931717495
Energy: 5.285908046378837
Energy: 5.1062906697902
Energy: 5.099444247314564
Energy: 5.1741304678275535
Energy: 5.356971000461263
Energy: 4.981420499172673
Energy: 5.319607703732711
Energy: 5.393266486079652
Energy: 5.783955244129636

minimum gb energy = 4.841804446159704 eV
minimum distance =  1.98637133815128 Angstroms
sigma value = 293


========================================
theta = 101.5369590328155
========================================

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Energy: 4.027355925970915
Energy: 4.026264823744441
Energy: 4.01507750015788
Energy: 4.031147684644382
Energy: 4.591978247975571
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Energy: 3.4935569987991504
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Energy: 3.63715081045983
Energy: 4.55389213652795
Energy: 4.635987823852371
Energy: 4.061776337469813
Energy: 3.970123722411511
Energy: 4.588748607283996
Energy: 5.261763240892244
Energy: 3.4907144609907763
Energy: 4.0246261305467685
Energy: 4.032071643671819
Energy: 4.665485037816077
Energy: 4.658579283127662
Energy: 4.037598223878077
Energy: 4.100816773211534
Energy: 4.10479276666306
Energy: 4.067980360981792
Energy: 4.03570649377682
Energy: 4.686478212913928
Energy: 4.558451265917039
Energy: 4.049005630061383
Energy: 4.677621857557752
Energy: 4.65942131800272
Energy: 4.570545037097264
Energy: 4.055040767505246
Energy: 4.053617820387211
Energy: 4.056027705479406
Energy: 4.5794362010214655
Energy: 4.587354847230702
Energy: 4.031666634325606
Energy: 4.0287183399329916
Energy: 4.0424795547283905
Energy: 4.673040788007296
Energy: 4.0212707628307625
Energy: 4.588849570765762
Energy: 4.564252174472764
Energy: 4.039584454988554
Energy: 4.072510865426496
Energy: 4.040511343725578
Energy: 3.491314717404622
Energy: 5.180836087089682
Energy: 4.029412119048602
Energy: 4.079476626935004
Energy: 3.6759923828797363
Energy: 4.02569147245511
Energy: 4.050424198399171
Energy: 4.053224961673113
Energy: 4.626587519683899
Energy: 4.549422152302641
Energy: 3.495342812806057
Energy: 4.072946665892214
Energy: 4.558295591260365
Energy: 3.9921748065291167
Energy: 4.841094067348862
Energy: 4.627892866889869
Energy: 4.58547942690135
Energy: 4.104200254444021
Energy: 4.060123937620529
Energy: 4.04780975169132
Energy: 4.571795471872158
Energy: 4.78831518542534
Energy: 3.500060598333242
Energy: 4.087570053318865
Energy: 4.777922507101552
Energy: 4.672858733944294
Energy: 4.02890111135899
Energy: 4.014284376147489
Energy: 4.053195586989273
Energy: 4.534282834903832
Energy: 4.088101971807838
Energy: 4.0321998192389605

minimum gb energy = 3.44440017234722 eV
minimum distance =  2.02825364979059 Angstroms
sigma value = 15


========================================
theta = 110.02717248395858
========================================

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Energy: 4.4529601296311965
Energy: 4.180766385223357
Energy: 4.2264944589499835
Energy: 4.212441269643607
Energy: 4.346156289088845
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Energy: 4.166824356346951
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Energy: 4.81359315223642
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Energy: 4.189693438753652
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Energy: 4.8081829064860715
Energy: 4.266993243196976
Energy: 4.260852741274495
Energy: 4.8522960236287584
Energy: 4.104387334994587
Energy: 4.783398658210326
Energy: 4.804509945051108
Energy: 4.498176200201826
Energy: 5.153603397925233
Energy: 4.489518767126776
Energy: 4.794429436183521
Energy: 4.238255285948124
Energy: 4.8137354408290856
Energy: 4.793580222466508
Energy: 4.702506094190266
Energy: 4.806422233648569
Energy: 4.810370685355716
Energy: 4.577128059025716
Energy: 4.571047368145854
Energy: 4.462638398075476
Energy: 4.885889645858453
Energy: 4.591360402495432
Energy: 4.765204985806047
Energy: 4.8104213126922515
Energy: 4.228421845493437
Energy: 4.749705674568497
Energy: 4.771205955300827
Energy: 4.218700398817532
Energy: 4.912791670001918
Energy: 4.890653719155031
Energy: 4.509160255353424
Energy: 4.170434506715072
Energy: 4.417686487830741
Energy: 4.90203799979874
Energy: 4.149299272639498
Energy: 4.218952367608824
Energy: 4.212380782299269
Energy: 4.907833391120768
Energy: 4.72060154753829
Energy: 4.1820225719941915
Energy: 4.507332080253601
Energy: 4.189464305527686
Energy: 4.619301744021567
Energy: 3.8955568944072034
Energy: 4.18697174019003
Energy: 4.192445805845728
Energy: 4.2784111789532675
Energy: 4.17213010067436
Energy: 4.157099424858476
Energy: 4.168995534376159
Energy: 4.2087681920444915
Energy: 4.253302147576225
Energy: 4.830321334392997
Energy: 4.779808034549855
Energy: 4.505190097373264
Energy: 4.203919954709062
Energy: 4.271757921302232
Energy: 4.230308533992669
Energy: 4.136838997321046
Energy: 4.473074296590459
Energy: 4.183033280119591
Energy: 3.9335915816581135
Energy: 4.3171892487836
Energy: 4.678407918079954
Energy: 4.240729242393408
Energy: 5.125719518131311
Energy: 4.16548215412287
Energy: 4.172384950534186
Energy: 4.152985095879918
Energy: 4.349180258142621
Energy: 4.3676781644338245
Energy: 4.238989549269924
Energy: 4.183410741439674
Energy: 4.458708876988983
Energy: 4.073291141895136
Energy: 4.177123478062729
Energy: 4.333591572357214
Energy: 4.2998026274926575
Energy: 4.1611593351619405
Energy: 4.596196765086307
Energy: 4.265521079222886
Energy: 4.223098962414886
Energy: 4.260836658906351
Energy: 4.213321815888892
Energy: 4.810022002271395
Energy: 4.804526944630533
Energy: 4.617206729689892
Energy: 4.303317182113713
Energy: 4.1629015645735254
Energy: 4.183850787625494
Energy: 4.302333771328043
Energy: 4.226865527467775
Energy: 4.26021676345425
Energy: 5.077026673789342
Energy: 4.899979274315124
Energy: 4.826986477490405
Energy: 4.706912801248447
Energy: 4.293987758694176
Energy: 4.627353785049633
Energy: 4.585081262420234
Energy: 4.1851455797347015
Energy: 4.813275601181063
Energy: 4.339491037359579
Energy: 4.563729701294675
Energy: 5.147961506594071
Energy: 5.112795280164248
Energy: 4.683522897479731
Energy: 4.26171785278591
Energy: 4.275450432335909
Energy: 4.587304936120448
Energy: 5.0226128764862015
Energy: 4.1982692217280775
Energy: 4.494306935390785
Energy: 4.259938996510216
Energy: 4.231032568710945
Energy: 4.773636569137408
Energy: 4.215735082339277
Energy: 5.138167783160731
Energy: 5.089457005514766
Energy: 4.596862617866253
Energy: 4.602536275472144
Energy: 4.5653334221924435
Energy: 5.143878983057517
Energy: 5.149299131921623
Energy: 4.9138385857274125
Energy: 4.685507956936778
Energy: 4.231859032398301
Energy: 4.277489671782313
Energy: 5.157324406598774
Energy: 4.171703800407593
Energy: 4.605721731026684
Energy: 5.0351672764532385
Energy: 5.155799559440976
Energy: 5.114570503143316
Energy: 4.31246271636604
Energy: 4.621286593081032
Energy: 4.244787331817564
Energy: 4.147726397912107
Energy: 4.122324650307918
Energy: 5.118394819129824
Energy: 4.1712765474835605
Energy: 4.55491228444636
Energy: 4.636700027200698
Energy: 4.240111076358872
Energy: 4.696629060580695
Energy: 4.531864753515865
Energy: 5.105436628940012
Energy: 4.484176514783227
Energy: 4.1864873386988695
Energy: 4.234930004012553
Energy: 4.944024402644453
Energy: 4.1958925335686255
Energy: 4.162461260520155
Energy: 4.287161042664972
Energy: 4.624225923022017
Energy: 5.039554358288657
Energy: 4.946483051742142
Energy: 5.147022767939912
Energy: 4.235598334993967
Energy: 4.216271887265828
Energy: 4.256840680651375
Energy: 4.561070498875164
Energy: 4.172079152754402
Energy: 4.319727443288857
Energy: 4.677232944585861
Energy: 4.487283578531147
Energy: 4.3833907712181395
Energy: 4.0928431324398815
Energy: 4.184109886119095
Energy: 4.262329696659383
Energy: 4.196623228702554
Energy: 4.271836680091906
Energy: 4.367540733988352
Energy: 4.184947041761114
Energy: 4.1543682801362385
Energy: 3.9193803433453844

minimum gb energy = 3.8594793163693257 eV
minimum distance =  2.01567752787116 Angstroms
sigma value = 437


========================================
theta = 117.03569178941231
========================================

Energy: 4.793657368020783
Energy: 4.397847974848293
Energy: 4.361576582130844
Energy: 4.404302122883754
Energy: 4.865340705750549
Energy: 5.031698148364676
Energy: 4.488644600910109
Energy: 4.393556834381158
Energy: 4.380035249577325
Energy: 4.294110257480896
Energy: 4.5098244307497
Energy: 4.410851563405722
Energy: 4.525880150279423
Energy: 4.426175664449435
Energy: 4.357438884124648
Energy: 4.410955082039307
Energy: 4.365702398898102
Energy: 4.351937565232924
Energy: 4.774951693878344
Energy: 4.44467243680471
Energy: 4.4700345097349174
Energy: 4.344452176380418
Energy: 4.435824067832987
Energy: 4.5284400674687415
Energy: 4.345724969752224
Energy: 4.351786795335522
Energy: 4.370473784331214
Energy: 4.367576120911897
Energy: 4.366950141868592
Energy: 4.446212129656028
Energy: 4.509478024466666
Energy: 4.355229567949606
Energy: 4.321503284845862
Energy: 4.789750768660044
Energy: 4.335542400828618
Energy: 4.504000787368338
Energy: 4.456808920589937
Energy: 4.5745794796392785
Energy: 4.2822326592051265
Energy: 4.305118211045791
Energy: 4.361814374355605
Energy: 4.703402559789759
Energy: 4.244708687678921
Energy: 4.59648655770494
Energy: 4.565305462566045
Energy: 4.421446812834672
Energy: 4.4788752107471845
Energy: 4.4554726253206285
Energy: 4.507588848027198
Energy: 4.350340833753997
Energy: 4.358268441127758
Energy: 4.43167177437959
Energy: 4.350673957232103
Energy: 4.419134300720524
Energy: 4.481968086678706
Energy: 4.423253528445039
Energy: 4.389115608503052
Energy: 4.40566084664656
Energy: 4.460436945901995
Energy: 4.340314653276925
Energy: 4.320178717078382
Energy: 4.80153464158749
Energy: 4.352412065275822
Energy: 4.372052026351113
Energy: 4.417524899878056
Energy: 4.416647151256609
Energy: 4.458168286991115
Energy: 4.465512883762868
Energy: 4.511234487432029
Energy: 4.41587411523798
Energy: 4.327226842404662
Energy: 4.5933331129073665
Energy: 4.573313133816189
Energy: 4.361500594586534
Energy: 4.878079910235481
Energy: 5.072179943570657
Energy: 4.406609344267849
Energy: 4.368917974371535
Energy: 4.773446209994432
Energy: 4.712803886300317
Energy: 4.515727557630019
Energy: 4.3480068946046755
Energy: 4.491935656363197
Energy: 4.428029815405223
Energy: 4.351852491260835
Energy: 4.388507671445867
Energy: 4.359446147799256
Energy: 4.529638766979279
Energy: 4.35812590288498
Energy: 4.425127369325721
Energy: 4.524482600930713
Energy: 4.347286307618349
Energy: 4.430722300090834
Energy: 4.354508122225782
Energy: 4.355345865760243
Energy: 4.36284026324943
Energy: 4.376375403201798
Energy: 4.401566582858427
Energy: 4.278604169571182
Energy: 4.877747828841701
Energy: 4.373605825678569
Energy: 4.243095292171939
Energy: 4.693731397199732
Energy: 4.3712499306794985
Energy: 4.352446315087827
Energy: 4.400856329706098
Energy: 4.483153392524811
Energy: 4.508889030517196
Energy: 4.278499487371101
Energy: 4.369747960625353
Energy: 4.338283795393132
Energy: 4.470186153054785
Energy: 4.254409025407494
Energy: 4.524031458419001
Energy: 4.454032527452301
Energy: 4.414959248397955
Energy: 4.392165873848447
Energy: 4.40775526640223
Energy: 4.4573837629269555
Energy: 4.345002555223228
Energy: 4.790072166050887
Energy: 4.432855738686391
Energy: 4.3485189980012136
Energy: 4.458341510441558
Energy: 4.464152934279027
Energy: 4.4005158926055925
Energy: 4.3825331869980175
Energy: 4.427349409896363
Energy: 4.5085652762799
Energy: 4.345644387393459
Energy: 4.3308882692848085
Energy: 4.373823593994987
Energy: 4.357832242016008
Energy: 4.375116637473928
Energy: 4.449440932951089
Energy: 4.874738067370075
Energy: 4.4773656102115265
Energy: 4.395764780435979
Energy: 4.572241780841084
Energy: 4.273651583483265

minimum gb energy = 4.243095292171939 eV
minimum distance =  2.03266874456131 Angstroms
sigma value = 33