Model name: model_name=Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_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=3.149100035429001
cohesive_energy=6.880871308375725
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=[6.11239998930804e-20, 1.577469468127086e-19, 2.8023671505294e-19, 4.3016680228602603e-19, 5.477713737515279e-19, 6.31702998900252e-19, 6.94572410018412e-19, 7.43224105686456e-19, 7.846900391510099e-19, 8.23651770536622e-19, 8.620895901629159e-19, 9.006123251508118e-19, 9.37587357510264e-19, 9.713195843625e-19, 1.0007579778356159e-18, 1.025630167901832e-18, 1.045979413330266e-18, 1.062344045469942e-18, 1.075321676205342e-18, 1.085420195529444e-18, 1.0929968888316299e-18, 1.0982600390743199e-18, 1.1013474334480378e-18, 1.102350396020922e-18, 1.1012753354995079e-18, 1.0977841926140219e-18, 1.091295377246322e-18, 1.0810190163158459e-18, 1.0663478848783079e-18, 1.046859008302332e-18, 1.022066927067816e-18, 9.907940413487699e-19, 9.5068354931658e-19, 8.991110856447539e-19, 8.37653192141148e-19, 7.64770177060488e-19, 7.138994667543539e-19, 6.834340780588439e-19, 6.498973167559559e-19, 6.16102605014994e-19, 5.839917809163659e-19, 5.53010491344708e-19, 5.19563451933324e-19, 4.7727239750226e-19, 4.2140289609804593e-19, 3.5801918628037194e-19, 2.86943426442864e-19, 2.3278024315386e-19, 2.2520194767504e-19, 2.46845751823746e-19, 2.4846875675398798e-19, 1.9514992055110198e-19, -1.149431958587646e-19, -7.602648563656799e-19]
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: 0.019781680209029796
Energy: 0.18062943596388067
Energy: 0.29359995643790704
Energy: 0.29265901140756767
Energy: 0.19643494818999085
Energy: 0.7591423405305865
Energy: 0.1822253996425078
Energy: 0.29294898409317344
Energy: 0.29371547348966304
Energy: 0.02030049083740211
Energy: 0.292469983224777
Energy: 0.29767949075896527
Energy: 0.16588389238247703
Energy: 0.020216335782922944
Energy: 0.020381001156212466
Energy: 0.291929164242482
Energy: 0.29526614209197355
Energy: 0.17471662124227522
Energy: 0.2954833158177438
Energy: 0.18418791537533594
Energy: 0.29485534408177255
Energy: 0.6876870085850644
Energy: 0.18628785595669972
Energy: 0.020748898914731174
Energy: 0.29398555871238113
Energy: 0.29362601950356
Energy: 0.02020673694138722
Energy: 0.020177510638874376
Energy: 0.16452905008411195
Energy: 0.29185391682353873
Energy: 0.02024449896857831
Energy: 0.1665052363921977
Energy: 0.2942737447982582
Energy: 0.2927426936512999
Energy: 0.29394651775880876
Energy: 0.1708666812179585
Energy: 0.019953151407108762
Energy: 0.02033270732011989
Energy: 0.2936239383399865
Energy: 0.020439066621995846
Energy: 0.020247607942704363
Energy: 0.29674038096475625
Energy: 0.2960451852724308
Energy: 0.16636630728293814
Energy: 0.019862969714911173
Energy: 0.689719930336186
Energy: 0.2920032280237536
Energy: 0.2925922718136459
Energy: 0.6834925280116413
Energy: 0.019967305716495264
Energy: 0.29459882183798736
Energy: 0.685744240371361
Energy: 0.17761067687539756
Energy: 0.020386203302549488
Energy: 0.020291594532673592
Energy: 0.2945959224834716
Energy: 0.21403033500606597
Energy: 0.0201176185735479
Energy: 0.20063566395254434
Energy: 0.6837413555642676
Energy: 0.020605923072412886
Energy: 0.17889244178111502
Energy: 0.6830718773137064
Energy: 0.16675964540490043
Energy: 0.29822573329687174
Energy: 0.6959578705606224
Energy: 0.020245396439238866
Energy: 0.02010246953797129
Energy: 0.168121644408991
Energy: 0.3013569418792853

minimum gb energy = 0.019781680209029796 eV
minimum distance =  2.71789379524366 Angstroms
sigma value = 3


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

Energy: 3.2199773963858664
Energy: 2.2192411202799467
Energy: 2.2792018281651782
Energy: 2.240119499860745
Energy: 2.201711127078545
Energy: 2.1760877846111284
Energy: 2.1591261686728
Energy: 2.3058765970909287
Energy: 2.1420989348013553
Energy: 2.197059392438507
Energy: 2.2278427163751378
Energy: 2.313181733228681
Energy: 2.2011748878582105
Energy: 2.6538091813922353
Energy: 2.099241197004147
Energy: 2.215105963676811
Energy: 2.291386132622976
Energy: 2.1653942068066545
Energy: 2.192894367556501
Energy: 2.1879003501692766
Energy: 2.3413209399437704
Energy: 2.0882325527895214
Energy: 2.1068556031812307
Energy: 2.244777470664202
Energy: 2.4177404226696346
Energy: 2.0871493082364374
Energy: 2.9931371481753315
Energy: 2.26669460384245
Energy: 2.428609825266538
Energy: 2.222407313884599
Energy: 2.722286008089061
Energy: 2.238590348516257
Energy: 2.275477928036711
Energy: 2.2704491819350205
Energy: 1.9953333288980517
Energy: 2.1338332541335596
Energy: 2.010579919418954
Energy: 2.5586196870637274
Energy: 2.1759022969168345
Energy: 2.8182746062989077
Energy: 2.7575122653657984
Energy: 2.732513731059802
Energy: 2.585246680362388
Energy: 2.6685822288523613
Energy: 2.171053503128436
Energy: 2.1432776428545446
Energy: 2.242296489069109
Energy: 2.213590025987844
Energy: 2.1315416509405822
Energy: 2.1583607853240165
Energy: 2.3268546996829995
Energy: 2.0824919792142573
Energy: 2.126616797566453
Energy: 2.161435423272489
Energy: 2.642025047080624
Energy: 2.086381683566648
Energy: 2.3673417362069364
Energy: 2.0827107161502094
Energy: 2.0279304356016907
Energy: 2.1513641340919025
Energy: 2.1678997774997457
Energy: 2.0410410731679622
Energy: 1.9789376477583696
Energy: 2.1697073464054166
Energy: 2.120429350184416
Energy: 2.0800332153784455
Energy: 2.0735163805285457
Energy: 2.3240454106333264
Energy: 2.1198979372681666
Energy: 2.1830762179596648
Energy: 2.190748988617903
Energy: 2.0508801002282535
Energy: 2.0085984534544177
Energy: 2.0469982244789957
Energy: 2.025106665928118
Energy: 2.0174199076871884
Energy: 1.9686124183333105
Energy: 2.2174056664809716
Energy: 2.2538046891361887
Energy: 1.9753484492800168
Energy: 2.010428607906386
Energy: 2.165369791948261
Energy: 1.9480302035408164
Energy: 2.030349703424035
Energy: 1.9430285673407433
Energy: 2.034457748597581
Energy: 2.1198295114336396
Energy: 2.1848017928912515
Energy: 2.1321982702027387
Energy: 1.9665899934771833
Energy: 2.31785449015407
Energy: 2.3183811655754076
Energy: 2.0254029532483258
Energy: 2.021132011712399
Energy: 2.0879309278589235
Energy: 2.2610437582511405
Energy: 1.989768679118318
Energy: 1.987306569743528
Energy: 2.0243194819503167
Energy: 2.129143053275308
Energy: 2.0341844840157624
Energy: 2.0787723167730943
Energy: 2.347454220012202
Energy: 2.110313082551925
Energy: 2.4722569088442317
Energy: 2.1303346490218678
Energy: 2.069438567848503
Energy: 2.054454307196677
Energy: 2.286626315769899
Energy: 2.0877273680849213
Energy: 2.0948241286596994
Energy: 2.027834004059621
Energy: 2.2926788355674153
Energy: 2.1660507821579253
Energy: 2.2517716524559632
Energy: 2.524745959070899
Energy: 2.275184967974945
Energy: 2.33055533591722
Energy: 2.364409188535742
Energy: 2.114189735586987
Energy: 2.4311714226781165
Energy: 2.3037120590648184
Energy: 2.1826959123856313
Energy: 2.1401557767895842
Energy: 2.0958373141195294
Energy: 2.322062070026084
Energy: 2.1214380101820773
Energy: 2.470597412183877
Energy: 2.2647299673932944
Energy: 2.3475952378577807
Energy: 2.095264667100632
Energy: 2.3116397394998422
Energy: 2.260667545862641
Energy: 2.2852713027125
Energy: 2.2633451769920505
Energy: 2.30039558784215
Energy: 2.132682928811995
Energy: 2.1003828947270082
Energy: 2.283851450055175
Energy: 2.1917396650620202
Energy: 2.1076615176608513
Energy: 2.0066098969874377
Energy: 2.350485557949389
Energy: 2.2525119645629226
Energy: 2.1570582455502203
Energy: 2.246107781351672
Energy: 2.2117793890507516
Energy: 2.2369228382662825
Energy: 2.2736205003202055
Energy: 2.1956508319081394
Energy: 2.217352779931959
Energy: 2.2645982684360333
Energy: 2.207248516787453
Energy: 2.175967190836544
Energy: 2.185333524114345
Energy: 2.4293553496180524
Energy: 2.122317707950502
Energy: 2.286909677463534
Energy: 2.664092693350164
Energy: 2.286173435863103
Energy: 2.223527070834081
Energy: 2.8521438015367626
Energy: 2.200540799566956
Energy: 2.2480107674636156
Energy: 2.183599218027575
Energy: 2.167396296230782
Energy: 2.054682043033595
Energy: 2.1829923251316528
Energy: 2.05855073997303
Energy: 2.651053620822338
Energy: 2.132369929376523
Energy: 2.157078497682437
Energy: 2.665938292464182
Energy: 2.2532524386676296
Energy: 2.338794851984597
Energy: 2.034490891639283
Energy: 2.204450908987853
Energy: 2.1931193637265216
Energy: 2.2021295043180293
Energy: 1.9643273287018226
Energy: 2.145334060831679
Energy: 2.1919165574801296
Energy: 2.277440616954906
Energy: 2.1347255204168243
Energy: 2.242074247492633
Energy: 2.6701533537863575
Energy: 2.775005255908891
Energy: 2.5046729742828515
Energy: 2.6362090600200543
Energy: 2.1233182184227903
Energy: 2.1124148079437477
Energy: 2.3067113467041795
Energy: 2.067866868876589
Energy: 2.041734865203665
Energy: 2.0694797619840157
Energy: 2.3447026187790416
Energy: 2.110648066335799
Energy: 2.166428081220063
Energy: 2.1944138122560424
Energy: 2.606841024349364
Energy: 2.284548175569197
Energy: 2.0946626764023497
Energy: 2.389023005476195
Energy: 2.1026509912009965
Energy: 2.1990470069745083
Energy: 2.197656854726372
Energy: 1.995116898887633
Energy: 1.9850365237150813
Energy: 2.0342394195714535
Energy: 2.179384652078483
Energy: 2.027893445761017
Energy: 1.9595201748649875
Energy: 2.2709743290733257
Energy: 2.2609218815077665
Energy: 1.9862137547291407
Energy: 2.1756097569124124
Energy: 2.0117816129451547
Energy: 1.9971898574152935
Energy: 2.081040685491016
Energy: 2.0559606939282906
Energy: 2.032157778619514
Energy: 2.0803157694379593
Energy: 2.1834491869036934
Energy: 2.1214445360518557
Energy: 1.9591462293754165
Energy: 2.220794266654456
Energy: 2.1841950280040474
Energy: 1.949026540167276
Energy: 2.0381251705351833
Energy: 1.9425570821493312
Energy: 2.281308718860173
Energy: 1.9857508175883323
Energy: 1.9898543978794259
Energy: 2.0373512353193
Energy: 2.134757045898537
Energy: 2.3068393459910874
Energy: 2.332775826503746
Energy: 2.0073905413702557
Energy: 2.024634886227764
Energy: 2.0466325176141944
Energy: 2.441374108022404
Energy: 2.0169293298176254
Energy: 2.0343876122167557
Energy: 2.1366897280865222
Energy: 2.1450633732852045
Energy: 2.05477936834418
Energy: 2.1080081761755256
Energy: 2.36150784756985
Energy: 2.1310260005807566
Energy: 2.4844285588616604
Energy: 2.56297675776208
Energy: 2.2404595983142794
Energy: 2.107003504896294
Energy: 2.3380075356844436
Energy: 2.1109731029106817
Energy: 2.058749120690658
Energy: 2.0190569738160913
Energy: 2.3086585832282416
Energy: 2.1578287347783425
Energy: 2.2744641896458377
Energy: 2.2517144683968326
Energy: 2.524765252681653
Energy: 2.104561182022798
Energy: 2.26100012909022
Energy: 2.259308807941526
Energy: 2.2669229101941926
Energy: 2.315965925768089
Energy: 2.167984542974084
Energy: 2.105132432310454
Energy: 2.134053237431079
Energy: 2.2929441681445315
Energy: 2.3257306690101034
Energy: 2.1335879564342046
Energy: 2.1944026816741924
Energy: 2.4966216121595473
Energy: 2.204961941575681
Energy: 2.3239768685074846
Energy: 2.247578287942234
Energy: 2.312755205837398
Energy: 2.1006257240072608
Energy: 2.8662649163275002
Energy: 2.2043239689647227
Energy: 2.165827731405442
Energy: 2.260225835043114
Energy: 2.145287403417416
Energy: 2.166396561223054
Energy: 2.0088101895656476
Energy: 2.4736486809294296
Energy: 2.3776823352338305
Energy: 2.949570876006455

minimum gb energy = 1.9425570821493312 eV
minimum distance =  2.36424768910549 Angstroms
sigma value = 75


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

Energy: 3.5050408554234793
Energy: 2.2065252295563
Energy: 2.111507841981029
Energy: 2.0821781918178184
Energy: 2.1008136643385344
Energy: 2.030259463094223
Energy: 2.1753194403857656
Energy: 2.3111139745823452
Energy: 2.1774409054269284
Energy: 2.1984449602418654
Energy: 2.340636630689571
Energy: 2.0768074698815715
Energy: 2.2249254781257113
Energy: 2.5497600371624003
Energy: 2.081117020090736
Energy: 2.208963333701729
Energy: 2.1838593023114856
Energy: 2.188613126547132
Energy: 2.0216841844293962
Energy: 2.1159538959108173
Energy: 2.330682239412482
Energy: 2.121202596836482
Energy: 2.0513379775550353
Energy: 2.1616901454855677
Energy: 2.0700527639309656
Energy: 2.1983360315296725
Energy: 2.627835367647098
Energy: 2.319263946508337
Energy: 2.257318297438085
Energy: 2.2365677819806344
Energy: 2.282738146628516
Energy: 2.1776782490958255
Energy: 2.270073675503553
Energy: 2.3709652738589595
Energy: 2.034262364163353
Energy: 2.067910737856519
Energy: 2.23830026803884
Energy: 2.261147419016826
Energy: 2.462610832650997
Energy: 2.332936810708466
Energy: 2.2867182052916104
Energy: 2.398328562151129
Energy: 2.1541531610043223
Energy: 2.2497025194312488
Energy: 2.051757080252696
Energy: 1.992037874165907
Energy: 2.0682836835984806
Energy: 2.18362573806833
Energy: 2.1576456824836905
Energy: 2.1084362818619335
Energy: 2.193349673859846
Energy: 2.2998429640573197
Energy: 2.0324321779753327
Energy: 2.143908141080983
Energy: 2.2109649658632775
Energy: 2.046694648053689
Energy: 2.0305786439798714
Energy: 2.038183067344636
Energy: 2.024243145955029
Energy: 2.0113698892105525
Energy: 2.030250446408929
Energy: 2.225668722472734
Energy: 2.154282576307457
Energy: 2.0559920659113455
Energy: 2.3059076719483107
Energy: 2.073228134402833
Energy: 2.0202037487075253
Energy: 2.0243188865349144
Energy: 2.097623142946988
Energy: 2.0941566459101173
Energy: 2.028219799565682
Energy: 2.0915873652348362
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Energy: 2.4640527679297795
Energy: 2.1658540511883713
Energy: 2.140755661119761
Energy: 2.1508785388901988
Energy: 2.090636752769136
Energy: 2.0778854127607236
Energy: 2.13095200839579
Energy: 2.049574595080977
Energy: 2.3117842652488205
Energy: 2.181781887914863
Energy: 2.147391444310276
Energy: 2.2603001128115827
Energy: 2.3794413710995834
Energy: 2.1754967371590412
Energy: 2.0848053309988246
Energy: 2.20275034328902
Energy: 2.3476440572646595
Energy: 2.3226611395373187
Energy: 2.2230600757438785
Energy: 2.1078901725548214
Energy: 2.1354696327234013
Energy: 2.3205357166613316
Energy: 2.3077329499468253
Energy: 2.195923345641743
Energy: 2.178301636611581
Energy: 2.243610767187354
Energy: 1.9793891264418888
Energy: 2.343870384029331
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Energy: 2.1465809327715655
Energy: 2.222789910121566
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Energy: 2.1126318976915313
Energy: 2.0625519654892517
Energy: 2.1241905905021903
Energy: 2.0446600756160187
Energy: 2.2020915663413305
Energy: 2.216529172935293
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Energy: 2.0497695468599777
Energy: 2.1782104753624476
Energy: 1.9603912349487282
Energy: 2.281462298723354
Energy: 2.4100341782530674
Energy: 2.1490201566141884
Energy: 2.179360467058074
Energy: 2.1686429204687725
Energy: 2.171073440461035
Energy: 2.178381763297751
Energy: 2.0894783141597313
Energy: 2.078385617858376
Energy: 2.0621559819187394
Energy: 2.12001280246175
Energy: 2.1484888051855267
Energy: 2.063903616479126
Energy: 2.189401419613339
Energy: 2.1870186899864774
Energy: 2.2466586795355967
Energy: 2.1321401530278883
Energy: 2.3034304983172103
Energy: 2.2455830604967715
Energy: 2.3345941225803877
Energy: 2.0617066233516486
Energy: 2.0609584053261325
Energy: 2.132909464237214
Energy: 2.2743547677670874
Energy: 2.0915161753093203
Energy: 2.082156443001695
Energy: 2.261022158388909
Energy: 2.3518917468690095
Energy: 2.0742989893954356
Energy: 2.119647067004887
Energy: 2.0281922277115902
Energy: 2.004674806043611
Energy: 2.2070844299949033
Energy: 2.0831255219436526
Energy: 2.038852436169248
Energy: 2.0092215112587963
Energy: 2.233000767735998
Energy: 2.1964513774720915
Energy: 2.0877297596092683
Energy: 2.299484078510357
Energy: 2.2281565594572337
Energy: 2.0525961619090713
Energy: 2.030925185507978
Energy: 2.0200198948645864
Energy: 2.1730635575588573
Energy: 2.0366604806634196
Energy: 2.0245601902939456
Energy: 2.150281222458799
Energy: 2.088520966902617
Energy: 2.3229178044286645
Energy: 2.3089876205430526
Energy: 2.0813427579263877
Energy: 2.0913952277095778
Energy: 2.0824046274568433
Energy: 2.112456047075219
Energy: 2.0839368558765514
Energy: 2.0463798877887887
Energy: 2.0694794929632208
Energy: 2.183832769807216
Energy: 2.1761031897317666
Energy: 2.334638234804772
Energy: 2.12496909668361
Energy: 2.1495701175290645
Energy: 2.2228601935778145
Energy: 2.0313496673014186
Energy: 2.3357741216268058
Energy: 2.2004632395481805
Energy: 2.0594089492601757
Energy: 2.1828131287478834
Energy: 2.1264510651607456
Energy: 2.1352252962688945
Energy: 2.2718334994695515
Energy: 2.33518452938186
Energy: 2.9355992823937433
Energy: 2.1356429917503514
Energy: 2.4129968284125947
Energy: 2.182955284900199
Energy: 2.2404044091923687
Energy: 2.1410968027250514
Energy: 1.9820049670363538
Energy: 2.0512949864143035
Energy: 2.3743024540072213
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minimum gb energy = 1.9603912349487282 eV
minimum distance =  2.27098057102482 Angstroms
sigma value = 105


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

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Energy: 1.9883557905872618
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Energy: 2.2070214145799536
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Energy: 2.200963812951918
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Energy: 2.243726368014942
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Energy: 2.070024080906363
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Energy: 2.2234148439683237
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Energy: 2.205405472777032
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Energy: 2.124811797613071
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Energy: 2.6966374229836148
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Energy: 2.3407096997810073
Energy: 2.189199733744433
Energy: 2.120410271856298
Energy: 2.5469213417246923
Energy: 2.503271682504357
Energy: 2.2546781037978016

minimum gb energy = 1.9239268265760758 eV
minimum distance =  2.31028773123042 Angstroms
sigma value = 165


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

Energy: 2.7203108063230768
Energy: 2.0252625321576923
Energy: 2.2922808541664854
Energy: 2.2093992103470677
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Energy: 2.262222104343654
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Energy: 1.9728820915077443
Energy: 1.9438216092361553
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Energy: 2.0381410240148945
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Energy: 2.171684812062579
Energy: 1.9588856639619507
Energy: 1.9380123211328164
Energy: 1.9182038870323512
Energy: 2.1174832306504743
Energy: 2.0646979830599475
Energy: 2.022035668946025
Energy: 2.001790244061466
Energy: 2.11588385578359
Energy: 2.1628447701850404
Energy: 2.2007188922043333
Energy: 1.9812733522106358
Energy: 2.058076794295186
Energy: 2.025641717857348
Energy: 2.1652545411200985
Energy: 2.142393839761366
Energy: 2.1175691400577006
Energy: 2.012734280440355
Energy: 2.000937962776495
Energy: 2.013787117021378
Energy: 2.246665272277403
Energy: 2.245319957206738
Energy: 2.0114415427248464
Energy: 2.338560124440599

minimum gb energy = 1.8548929873233793 eV
minimum distance =  2.32966070275829 Angstroms
sigma value = 41


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

Energy: 4.424394662209024
Energy: 1.9353833327049776
Energy: 2.1782133142453897
Energy: 2.1588406719111903
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Energy: 2.0372506226894855
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Energy: 1.9399800922921444
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Energy: 2.1905597805504056
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Energy: 2.611465699877138
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Energy: 2.1373476795937365
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Energy: 1.9282441108412494
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Energy: 1.8682869974675926
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Energy: 2.2084631721198162
Energy: 1.939573685483436
Energy: 1.9705680747782615
Energy: 2.097015846980977
Energy: 2.0740072196907393
Energy: 2.088697585789891
Energy: 2.261343775048928
Energy: 2.2577008583700438
Energy: 1.9685423174055607
Energy: 2.0834190073573295
Energy: 1.9605393315239963
Energy: 1.928493378464693
Energy: 1.92813152023717
Energy: 1.9203488225721046
Energy: 2.1109653712909067
Energy: 2.076559759147138
Energy: 2.22729644163032
Energy: 2.1438180441324013
Energy: 2.1077042017122993
Energy: 2.1627351252837457
Energy: 1.9484465086245326
Energy: 2.119332212595152
Energy: 1.9987443256886925
Energy: 1.9523466519388093
Energy: 2.0925076558699724
Energy: 1.9556464260028656
Energy: 2.24315566484011
Energy: 2.0774082962205296
Energy: 2.2950256048607725
Energy: 2.2027023135123067
Energy: 2.0866227354374702
Energy: 2.071895471765356
Energy: 2.376904051591297
Energy: 2.2050386196203675
Energy: 2.1839524732455042
Energy: 1.9713415601320736
Energy: 1.9230291891323774
Energy: 2.2815957189091582
Energy: 2.080584770507919
Energy: 2.632559384087187
Energy: 2.567857201202035

minimum gb energy = 1.7910261879483815 eV
minimum distance =  2.38052554614956 Angstroms
sigma value = 185


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

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Energy: 2.2533450087479308
Energy: 2.4024777292178165
Energy: 2.059335551472701
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Energy: 2.037739961983947
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Energy: 2.4237981244489983
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Energy: 2.1109007127936463
Energy: 2.110052077067967
Energy: 2.1825025737050794
Energy: 2.4210449535690897
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Energy: 2.4700066637108136
Energy: 2.3712673552951644
Energy: 2.33741678529675
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Energy: 2.3558106432541126
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Energy: 2.3452184424024325
Energy: 2.1367286585633294
Energy: 1.8856389436315817
Energy: 2.166489827553362
Energy: 2.297059515331345
Energy: 2.069699375874006
Energy: 2.188405002473769
Energy: 2.0390036033953853
Energy: 2.1510685079142573
Energy: 2.210118697663904
Energy: 2.1694873855495604
Energy: 2.119939676471158
Energy: 1.8889198504261453
Energy: 1.9535426982915707
Energy: 1.9435544923463863
Energy: 2.0658025718053152
Energy: 2.0966028078275376
Energy: 2.2093042910415472
Energy: 2.334609484191362
Energy: 2.455972048158425
Energy: 2.169133287123919
Energy: 2.153112048061642
Energy: 2.153674123019149
Energy: 1.90787515796598
Energy: 2.0221922736819873
Energy: 1.87787995436313
Energy: 2.102196263047566
Energy: 1.8153392201903176
Energy: 2.0710034756067137
Energy: 2.355159205266176
Energy: 2.388593708638523
Energy: 2.3108570544972666
Energy: 2.5351301426259933
Energy: 2.5073633308520575
Energy: 2.1420017141512275
Energy: 2.164771147139698
Energy: 2.1117400389864884
Energy: 2.060209891997898
Energy: 1.931627932901528
Energy: 2.4348079512636387
Energy: 2.571687928939239

minimum gb energy = 1.8153392201903176 eV
minimum distance =  2.26328486861984 Angstroms
sigma value = 33


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

Energy: 3.863703706687646
Energy: 2.2037176798459748
Energy: 2.0732853213074414
Energy: 2.1275051464822106
Energy: 2.2196785892923385
Energy: 2.2806185332973867
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Energy: 2.318537562539671
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Energy: 1.9559111308782295
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Energy: 2.2010667750905037
Energy: 2.130269377301252
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Energy: 2.231445293508511
Energy: 2.1269604946437526
Energy: 2.0228959786632683
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Energy: 2.318421417572026
Energy: 2.5065203476504667
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Energy: 2.021073653884867
Energy: 1.962061456120215
Energy: 2.3652964848284324
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Energy: 1.9954614762925074
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Energy: 1.9545090809682706
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Energy: 2.053494808467654
Energy: 2.057314654530727
Energy: 2.1470751908850523
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Energy: 2.466402107603884
Energy: 2.368078800526789
Energy: 2.3327841212691305
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Energy: 2.243900455564277
Energy: 2.280974416632178
Energy: 2.439450730775259
Energy: 2.277505737369159
Energy: 2.239659624728766

minimum gb energy = 1.8955406230629475 eV
minimum distance =  2.29041719499745 Angstroms
sigma value = 219


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

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Energy: 2.026753503935623
Energy: 1.9913228331156998
Energy: 2.0191184850592094
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Energy: 1.9262629399517261
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Energy: 2.0308678122896393
Energy: 1.9443359574623988
Energy: 2.094277743184212
Energy: 1.9114180869837711
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Energy: 2.0197893042404527
Energy: 1.9293589848892447
Energy: 1.8746967400213108
Energy: 1.919127396688053
Energy: 1.7825311721714223
Energy: 1.7867167194642717
Energy: 2.012214729436816
Energy: 2.0052167348818064

minimum gb energy = 1.7825311721714223 eV
minimum distance =  2.46885641714771 Angstroms
sigma value = 15


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

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Energy: 2.224224323204722
Energy: 2.2603872072478444
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Energy: 2.7160115870043837
Energy: 2.255737662628463
Energy: 2.0919215885712727
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minimum gb energy = 1.9675136571538154 eV
minimum distance =  2.29850589092737 Angstroms
sigma value = 293


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

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Energy: 2.2384780321213267
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Energy: 1.9891666572701139
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Energy: 2.1232351997987173
Energy: 2.117831004002695
Energy: 2.237024583914638
Energy: 2.275127723095594
Energy: 2.085920139275981
Energy: 2.1056416943118745
Energy: 2.059460898828371
Energy: 2.2478865003158415
Energy: 2.2749954926714753
Energy: 2.2474666695075802
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Energy: 2.0968896684355673
Energy: 2.297467066531172
Energy: 2.3061730675083716
Energy: 2.065763763648828
Energy: 2.336652445018866
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Energy: 2.4686243961039707
Energy: 2.1199588636153766
Energy: 2.186228373376836
Energy: 2.201250198780333
Energy: 2.2348099813654776
Energy: 2.2668549362675217
Energy: 2.158112260374324
Energy: 2.3939954771506526
Energy: 2.1962312005102236
Energy: 2.221534244959714
Energy: 2.4549525952643614
Energy: 2.3007499056182614
Energy: 2.3557590918282156
Energy: 2.2454252266522174
Energy: 2.358045318816434
Energy: 2.052981125813201
Energy: 2.199547981991939
Energy: 2.0360330713112265
Energy: 2.28234979400396
Energy: 2.0643305132146623
Energy: 2.3317894071718643
Energy: 2.4192944701352275
Energy: 2.477045544908532
Energy: 2.2914723527810126
Energy: 2.1981529110516997
Energy: 1.9676916475703494
Energy: 2.0309216349679
Energy: 2.0261120888288273
Energy: 2.296269746673833
Energy: 2.2146292815583353
Energy: 2.2426966396277694
Energy: 2.3318835041800363
Energy: 2.0818311749124248
Energy: 2.1004746147001923
Energy: 2.3834510121746213
Energy: 2.074132889004037
Energy: 2.1659426339589087
Energy: 2.3285368392516825
Energy: 2.134754331135706
Energy: 2.1846078506425233
Energy: 2.1162550835105716
Energy: 2.2677088350544796

minimum gb energy = 1.9639890689184618 eV
minimum distance =  2.39101414926632 Angstroms
sigma value = 293


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

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Energy: 2.0690016818373147
Energy: 1.9709919118565362
Energy: 2.2006421723443412
Energy: 2.0063464014634547
Energy: 2.098130660302204
Energy: 1.863941208234507
Energy: 1.913777131302946
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Energy: 1.9598785230406113
Energy: 2.1350223855764203
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Energy: 2.066998855478837
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Energy: 1.8780840763515894
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Energy: 2.0224332056787357
Energy: 2.1797881988608694
Energy: 2.549709828208673
Energy: 2.1884244089910307
Energy: 1.8891430679977543
Energy: 1.9954209602066302
Energy: 1.954568021699509
Energy: 1.841821096072882
Energy: 1.8454711433759399
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Energy: 2.377855635214028
Energy: 2.069465016400984
Energy: 1.8827029360505378
Energy: 2.1197366503698545
Energy: 2.0810845622270358
Energy: 2.267013677019575
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Energy: 2.0292670373774926
Energy: 2.0565697635233096
Energy: 1.9701121800497692
Energy: 1.9436689308647708
Energy: 2.199069812485675
Energy: 2.261895716026159
Energy: 2.0775303169724184
Energy: 2.1375231490349087
Energy: 2.1320585691307374
Energy: 2.049158152900915
Energy: 1.860916887259675
Energy: 1.8425382280441396
Energy: 1.917763066080553
Energy: 2.0786954831189197
Energy: 2.1256178254980105
Energy: 2.235168455279478
Energy: 1.8629943825561701
Energy: 1.952086097061566
Energy: 2.3098763471977763
Energy: 1.8836780230752719
Energy: 1.9298154048473148
Energy: 2.0985211954270224
Energy: 1.8995029914233241
Energy: 1.988321590101442
Energy: 1.8342234877857915
Energy: 2.1549588790622978
Energy: 2.3753916548752505
Energy: 1.9605907950861665
Energy: 2.008657574016967
Energy: 2.005201142599772
Energy: 1.9051353295990163
Energy: 1.8381862342257218
Energy: 1.9020948456408502
Energy: 2.0290303869801627
Energy: 2.0268308802815627
Energy: 2.0729511615469547
Energy: 2.203707080072068
Energy: 2.3002757333874064
Energy: 1.8991682056110721
Energy: 2.3518475245143815
Energy: 2.1575979102093434
Energy: 2.0712528886974044
Energy: 1.9115141293353735
Energy: 1.8506562501399553
Energy: 1.9523551360728335
Energy: 2.136018416184
Energy: 3.265305615544003
Energy: 1.7589726965843853
Energy: 1.9674945309446288
Energy: 2.2005514849263577
Energy: 2.172922887179142
Energy: 1.8417209719037504
Energy: 2.0251131524917296
Energy: 1.9193316160916607
Energy: 2.065400970481012
Energy: 1.9519598939004081
Energy: 2.1935008559611324

minimum gb energy = 1.6767684937242306 eV
minimum distance =  2.44904195443471 Angstroms
sigma value = 15


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

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Energy: 2.1213468012689565
Energy: 2.0803599589137853
Energy: 2.2459811193257924
Energy: 2.4909721764559887
Energy: 2.4911199409158726
Energy: 2.389413461787707
Energy: 2.1785296216018417
Energy: 2.0874506494112417
Energy: 2.2721402259476404
Energy: 2.075445612709236
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Energy: 2.4429096881063233
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Energy: 2.106166848507381
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Energy: 2.231779863628377
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Energy: 2.1647094522297516
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Energy: 2.2531751139148923
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Energy: 2.552382019025729
Energy: 2.1225898893211377
Energy: 1.999410174087826
Energy: 2.0515278764064457
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Energy: 2.4921583337844337
Energy: 2.3143699774331585
Energy: 2.173984413365493
Energy: 2.237736874618938
Energy: 2.1858742052527353
Energy: 2.0612843723329046
Energy: 1.9996504222605345
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Energy: 2.2292402114111542
Energy: 2.316006805776937
Energy: 2.4042216133181387
Energy: 2.294753853256405
Energy: 2.410080781809356
Energy: 2.491605027966691
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Energy: 2.167298894193177
Energy: 2.168680495503915
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Energy: 2.1302973836147845
Energy: 2.0787069345733946
Energy: 2.1536745990743356
Energy: 2.0619082803943143
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Energy: 2.44620085687648
Energy: 2.413416427954277
Energy: 2.3471601780024396
Energy: 2.051867232456791
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Energy: 2.0735536646180774
Energy: 2.1180049803055114
Energy: 2.307546847529539
Energy: 2.362703010404319
Energy: 2.146832668473936
Energy: 2.0489978592765614
Energy: 2.1280757460325233
Energy: 2.1733287962377226
Energy: 2.1874626495129412
Energy: 2.4312805962633597
Energy: 2.4363677465251454
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Energy: 2.2000253349638976
Energy: 2.1864681917118274
Energy: 2.1807899928824397
Energy: 2.5482316956652107
Energy: 1.9866641448744382
Energy: 2.1163298177458265
Energy: 2.30226416068114
Energy: 2.3184196332214797
Energy: 2.2910225275782508
Energy: 2.0330051086314467
Energy: 2.0634347878230836
Energy: 2.2865130809010226
Energy: 2.492546399650473
Energy: 2.2909522624504923
Energy: 2.250629948182583
Energy: 2.3838332308017036
Energy: 2.2529332470273085
Energy: 2.086378052877998
Energy: 2.0261892475007843
Energy: 1.9692246048059927
Energy: 2.0320934815132157
Energy: 2.0200983287644125
Energy: 2.1915066044857903
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Energy: 2.3649347984645726
Energy: 2.4986214466419536
Energy: 2.1390689427850504
Energy: 2.0005923651566766
Energy: 1.9767774080867895
Energy: 2.1335039252394834
Energy: 2.1608670117726785
Energy: 2.1146174205662707
Energy: 2.510234078877949
Energy: 2.6391820439158757
Energy: 2.195428404808095
Energy: 2.252319629349377
Energy: 2.065117433364581
Energy: 2.191189720337411
Energy: 2.13128386485894
Energy: 2.4553796426870678
Energy: 2.5198737879853854
Energy: 2.249973996152183
Energy: 2.0930065362472945
Energy: 2.110872551186794
Energy: 2.4647985308465477
Energy: 2.2557246872498107
Energy: 2.5605742539485408
Energy: 2.473199581054411
Energy: 2.224039821465563
Energy: 2.133221366063736
Energy: 2.1531117302189817
Energy: 2.000556795646953
Energy: 2.135649893357076
Energy: 2.199832721495192
Energy: 2.0786787540383593
Energy: 2.141000306737801
Energy: 2.225533853508006
Energy: 2.1392374643896024
Energy: 2.1108271009608544
Energy: 2.0252757691368224
Energy: 2.061314558822331
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Energy: 2.30674050286733
Energy: 2.2257878578762584
Energy: 2.296032008173588
Energy: 2.2701747408092716
Energy: 2.1656045455987476
Energy: 2.193534185339655
Energy: 2.0651482443361058
Energy: 2.077614511971617
Energy: 2.1994676134237032
Energy: 2.2721114364449617
Energy: 2.3692573802142576
Energy: 2.2577965337895285
Energy: 2.310311945584646
Energy: 2.0701919737902563
Energy: 2.2297718229510024
Energy: 2.146901668977279
Energy: 2.13592772374435
Energy: 2.222375655201047
Energy: 2.412126665232393
Energy: 2.2959403522016397
Energy: 2.342908279447077
Energy: 2.078934743475021
Energy: 2.254560698138814
Energy: 2.017891338291647
Energy: 2.2849642107681736
Energy: 2.2903375447475813
Energy: 2.1748540142782264
Energy: 2.124403415905014
Energy: 2.119603595300772
Energy: 2.2067256775714412
Energy: 2.242275117671376
Energy: 2.162796070679148
Energy: 2.41039654246924
Energy: 2.013864978718093
Energy: 2.2072562296828986
Energy: 2.236515947464113
Energy: 2.1002272438689267
Energy: 2.2401983739032643
Energy: 2.2169429867671746
Energy: 2.3360578499392552
Energy: 2.313403648524647
Energy: 2.2767371980342745
Energy: 2.346590387163016
Energy: 2.1762563698678026
Energy: 2.2194267131425587
Energy: 2.449975155987585
Energy: 2.283966631839674
Energy: 2.222450881547799
Energy: 2.082230037987863
Energy: 2.2112068481686675
Energy: 2.1347974789269286
Energy: 2.2818860886755696
Energy: 2.2397806701364575
Energy: 2.2521644010102198
Energy: 2.549006121342237
Energy: 2.147933037277063
Energy: 2.106499142264197
Energy: 2.108782554181724
Energy: 2.0053775131403464
Energy: 2.0915194293576946
Energy: 2.069328784054381
Energy: 2.082903516641109
Energy: 2.297169842479583
Energy: 2.211017960101533
Energy: 2.231671351420249
Energy: 2.1275726524242207
Energy: 1.9959453070221185
Energy: 2.0664272351412145
Energy: 2.0774564579251766
Energy: 2.1956901257425594
Energy: 2.422647942158174
Energy: 2.3386169620796937
Energy: 2.1740873211826983
Energy: 2.3268024700186425
Energy: 2.05765232054674
Energy: 2.030060256362866
Energy: 2.1130793599351945
Energy: 2.1954661654417778
Energy: 2.442766404726203
Energy: 2.4733901979595143
Energy: 2.2295944541708814
Energy: 2.128035430487614
Energy: 2.3294817058975648

minimum gb energy = 1.9692246048059927 eV
minimum distance =  2.35355473074915 Angstroms
sigma value = 437


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

Energy: 2.804275059457878
Energy: 2.1804020265172674
Energy: 2.1937891164863283
Energy: 2.355638290154702
Energy: 2.5952056962519467
Energy: 2.4307036331031773
Energy: 2.2916632970973363
Energy: 2.1523604855991474
Energy: 2.133474847637724
Energy: 2.193631010232969
Energy: 2.292895984848997
Energy: 1.9755738041633102
Energy: 2.367086123865157
Energy: 2.6100399370930587
Energy: 2.4006624088082673
Energy: 2.119286134825502
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Energy: 2.1060195817620024
Energy: 2.0198069425691823
Energy: 2.2815180681465446
Energy: 2.4319628694488222
Energy: 2.1335176017254827
Energy: 1.9160309458983718
Energy: 2.486992581599542
Energy: 2.1672505326215488
Energy: 2.0764529044421396
Energy: 2.1736158842947586
Energy: 2.124896894357936
Energy: 2.002376794504649
Energy: 2.5299930869634997
Energy: 2.445384227465215
Energy: 2.314763438404436
Energy: 2.599541509630388
Energy: 2.19725575115349
Energy: 2.189460355119372
Energy: 2.0880521284415248
Energy: 2.348711362902139
Energy: 2.202423377922815
Energy: 2.7429291876445947
Energy: 2.399125600286169
Energy: 2.145914034287529
Energy: 2.4841046102648905
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Energy: 2.2931786805794783
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Energy: 2.3199620609550142
Energy: 2.3499606946461498
Energy: 2.541831973949741
Energy: 1.9700966731780143
Energy: 2.0810843067313307
Energy: 2.026628120413516
Energy: 1.968810818268409
Energy: 2.005813894237233
Energy: 2.4430512853806796
Energy: 2.3397482935436758
Energy: 2.1119492027946443
Energy: 2.1433102707512948
Energy: 2.3341427469444533
Energy: 1.9306343851189744
Energy: 1.9745846543599976
Energy: 2.4710376211295206
Energy: 1.927315191295889
Energy: 2.0577815800160795
Energy: 2.20551910278801
Energy: 2.5059243851407698
Energy: 2.087801772027353
Energy: 1.9955077399476577
Energy: 1.9914165795477616
Energy: 2.0416590308659837
Energy: 2.0870671468912563
Energy: 2.013725519768485
Energy: 2.0855407669228576
Energy: 2.044114368935323
Energy: 2.3836887635267865
Energy: 2.123218717276941
Energy: 2.0793735895482675
Energy: 2.237973872598627
Energy: 2.1513528858539983
Energy: 2.1301558429397525
Energy: 2.199333900203463
Energy: 2.6166919125462162
Energy: 1.9592823655698213
Energy: 2.204253175558775
Energy: 2.528319777201767
Energy: 2.162585677255921
Energy: 2.1743432191083265
Energy: 2.1306855654755203
Energy: 2.1521316956617187
Energy: 1.944993989520982
Energy: 2.6012328398796516
Energy: 2.417079275895539
Energy: 1.9872688660475746
Energy: 1.9370895503874623
Energy: 2.471976329261432
Energy: 2.1889378136705404
Energy: 2.059496563121593
Energy: 2.192941184659161
Energy: 2.207827425169699
Energy: 2.2514457962187886
Energy: 2.4366277871428936
Energy: 2.171277105995741
Energy: 2.258159294528685
Energy: 2.483039970658513
Energy: 2.154635098318971
Energy: 2.2005593011565763
Energy: 2.105068034172922
Energy: 2.3215429911177026
Energy: 2.39057176637214
Energy: 2.280996380485215
Energy: 2.2914883179305416
Energy: 2.2126605266265744
Energy: 2.431536083482702
Energy: 2.3505814186033276
Energy: 2.436990931288355
Energy: 2.36175819304269
Energy: 2.2151336300878883
Energy: 2.1530636402424324
Energy: 2.4046574030059356
Energy: 1.9253702124255452
Energy: 2.156313915164555
Energy: 2.491549684745355
Energy: 2.1981239661945224
Energy: 1.9242546788985024
Energy: 2.3908498883224767
Energy: 2.2574976622139236
Energy: 2.098779859724565
Energy: 2.1617198026806963
Energy: 2.270336507434557
Energy: 1.937361457192928
Energy: 2.1678851628269267
Energy: 2.4268032609832115
Energy: 2.2042107825389983
Energy: 2.1438844564414596
Energy: 2.3076194607676674
Energy: 2.1343948817515432
Energy: 2.44044060768504
Energy: 2.3078866586020506
Energy: 2.247969631444137
Energy: 2.1333973453868604
Energy: 2.3442603362701653

minimum gb energy = 1.9160309458983718 eV
minimum distance =  2.31381173548616 Angstroms
sigma value = 33