Model name: model_name=SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
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=60.0
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: 0.06467416821836323
Energy: 5.319499678687549
Energy: 4.134912567089592
Energy: 0.06692882446033645
Energy: 0.06747614649785412
Energy: 5.361226721049195
Energy: 0.07150868438889597
Energy: 0.7024198207576069
Energy: 0.7369432457705827
Energy: 0.7373600038081322
Energy: 0.7047530761627792
Energy: 0.7357014688084571
Energy: 0.7381288269955388
Energy: 0.7038894285827202
Energy: 0.7018505177142393
Energy: 0.7370962410400088
Energy: 0.7376690285507517
Energy: 0.7030215200864235
Energy: 0.711712338223161
Energy: 0.7374408908556151
Energy: 0.7030758762790963
Energy: -0.1615044578968795
Energy: 0.6920083614405663
Energy: 0.7358112362586879
Energy: -0.13987301951447598
Energy: 0.722015823443467
Energy: 0.7384859074334928
Energy: 0.7040912322657339
Energy: 0.6969645721678402
Energy: 0.7359061575243865
Energy: 0.7397012786029461
Energy: 0.7019001969690184
Energy: 0.7125754834091701
Energy: 0.7359019000453695
Energy: 0.7032115107133424
Energy: 0.06745227477393873
Energy: 0.7400236148774628
Energy: 0.7381013823889616
Energy: 0.07617435963760658
Energy: 0.07917834750611473
Energy: 0.7537897951316218
Energy: 0.7042458073897281

minimum gb energy = -0.1615044578968795 eV
minimum distance =  2.1043520330381 Angstroms
sigma value = 5


========================================
theta = 24.43269767945453
========================================

Energy: 0.5706407916828928
Energy: 3.785338618232165
Energy: 3.9757499941899495
Energy: 4.1833928324135154
Energy: 4.351684621926687
Energy: 3.603944859545218
Energy: 3.592013400291716
Energy: 3.8372442251622947
Energy: 1.3563771849260395
Energy: 0.26267956581340846
Energy: 3.7655970214324905
Energy: 2.4355526501205986
Energy: -1.8670501894588947
Energy: 0.5743225676472226
Energy: 3.832988276469049
Energy: 3.9665059412617256
Energy: 3.7087639746786185
Energy: 3.836916580094125
Energy: 3.7380475264334496
Energy: 3.799490558491634
Energy: 3.8485317041947513
Energy: 3.7754503330124023
Energy: 3.8570677759628316
Energy: 3.682829055382671
Energy: 3.825181955509633
Energy: 3.7178156613075664
Energy: 3.7024117320759204
Energy: 3.8339630449486934
Energy: 3.890593788413777
Energy: 3.8743273323075003
Energy: 3.6999546360524134
Energy: 3.6457956763288593
Energy: 3.682967942177963
Energy: 3.9040269810661474
Energy: 3.7010974812671735
Energy: 3.894333497573424
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Energy: 3.654228231785316
Energy: 3.697930785668869
Energy: 3.637851990865575
Energy: 3.6995779038799603
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Energy: 3.7094928480986513
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Energy: -4.585151023032116
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Energy: 3.711273468957522
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Energy: 3.564131168960213
Energy: 3.6117926613191425
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Energy: 3.581272584156968
Energy: 3.600816923772104
Energy: 3.573401042421597
Energy: 3.8779864311438343
Energy: 3.753572730964849
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Energy: 3.7075141174690485
Energy: 3.900890304565584
Energy: 3.8928690275990916
Energy: 4.3164233338186575
Energy: 2.205582207477311
Energy: 3.862168459371699
Energy: 3.5255607726125
Energy: 3.5370361719656054
Energy: 3.430532733833319
Energy: 4.162629524049259
Energy: 3.07239385010538
Energy: 3.876507851021941
Energy: 3.2702038412549497
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Energy: 3.635725518105207
Energy: 3.910026269618079
Energy: 3.5123461847909607
Energy: 3.5110035472588605
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Energy: 3.531044782371453
Energy: 3.5428560237369413
Energy: 3.4919909063871564
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Energy: 3.864496894555284
Energy: 3.2876294136849076
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Energy: 4.118995352234973
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Energy: 4.04283309296949
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Energy: 4.127550332652263
Energy: 3.9393404710836806
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Energy: 3.7957645182433546
Energy: 3.5818667180095973
Energy: -2.146247680550301
Energy: 3.6912863323210643
Energy: 3.581686496047918
Energy: 1.1124331727349825
Energy: 3.8272784136291036
Energy: 3.6872560326819186
Energy: 3.54520541825021
Energy: 3.488943039471533
Energy: 3.7500153024494973
Energy: 3.6778967231868513
Energy: 3.704853258555865
Energy: 3.6381299357308334
Energy: 3.614450967757825
Energy: 3.3866874876967357
Energy: 3.5346426472131003
Energy: 3.6324697577562994
Energy: 3.594751201478658
Energy: 3.5617923632405697
Energy: 3.456511851924874
Energy: 3.520979750396216
Energy: -4.45543842595553
Energy: -3.360783149358466
Energy: -1.658793424671001
Energy: 3.5806239820698895
Energy: 3.753314604852901
Energy: 3.8173400324454163
Energy: 3.8321228235456033
Energy: 3.7389971402033515
Energy: 3.4830298903609545
Energy: 3.82279494987267
Energy: 3.736416600867287
Energy: 3.432267611170096
Energy: 3.8349425118370326
Energy: 3.9946150193325547
Energy: 3.630101983708743
Energy: 3.780265753783409
Energy: 3.686379177666375
Energy: 3.6122445449338922
Energy: 3.5415028461506637
Energy: 3.6263508338259736
Energy: -0.5515508850322922
Energy: -4.724035819921178
Energy: 3.7780937056326516
Energy: 2.8158448003287115
Energy: 3.747202207752504
Energy: 3.567389657679914
Energy: 3.779022833296736
Energy: 2.035213013560727
Energy: 4.094704593347339
Energy: 4.050091638458598
Energy: 4.110116912547655
Energy: 1.933285121774139
Energy: 4.211938101675385

minimum gb energy = -5.140096382377462 eV
minimum distance =  2.01341861547232 Angstroms
sigma value = 401


========================================
theta = 27.79577249602797
========================================

Energy: 7.173039224520929
Energy: 4.155266283340115
Energy: 3.850463083685089
Energy: 3.7967495083715255
Energy: 3.5900912480567966
Energy: 4.323605438506167
Energy: 2.1041868709338925
Energy: 3.6440400084820457
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Energy: 4.264734463372435
Energy: 3.9931418250458046
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Energy: 4.260863388632468
Energy: 4.019211671088527
Energy: 3.9395628242942173
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Energy: 1.0369035567426728
Energy: 3.490110692731906
Energy: 4.114126400518434
Energy: 4.1518813311647484
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Energy: 3.601638263836211
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Energy: 3.486288711264773
Energy: 3.5507512953390123
Energy: 3.743995088641704
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Energy: 3.67330805206236
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Energy: 3.7978597198927133
Energy: 3.608983738066408
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Energy: 4.131920046640397
Energy: -2.750206162026582
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Energy: 4.09763758719714
Energy: 3.7749907678373793
Energy: 4.007784788900666
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Energy: 4.182615613328969
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Energy: 4.201712606846491
Energy: -0.4051898883790455
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Energy: 0.9717230325798061
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Energy: 3.6622695040276985
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Energy: 3.917738170735928
Energy: 4.278347725798973
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Energy: 1.3918435660504433
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Energy: 4.263915780486496
Energy: 4.02828934677747
Energy: 1.474188239918601
Energy: 4.192961193495337
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Energy: 4.302370438040749
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Energy: 1.172570955105574
Energy: 3.70082224853901
Energy: 4.268626093899593
Energy: 3.744449346949626
Energy: 3.8387839000280546
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Energy: 3.6710066877976817
Energy: 3.8585810539902963
Energy: 3.677844413683487
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Energy: 3.539232858651449
Energy: 4.025013391406749
Energy: 3.750870416664928
Energy: 3.9289004904448945
Energy: 3.913212713266637
Energy: 3.7043929718491984
Energy: 3.9366824033754666
Energy: 3.654444610202362
Energy: 3.5471164162869404
Energy: 3.860605065741048
Energy: 2.3069138021209508
Energy: 3.8815475109372706
Energy: 4.03681743217565
Energy: 4.186225945358555
Energy: -2.784971702782489
Energy: -2.1726209776487337
Energy: 4.040458201049288
Energy: -2.604940929826836
Energy: 3.7881541050204883
Energy: 4.008915254408924
Energy: 3.603150374444295
Energy: 3.9712423354168847
Energy: 3.9355418155255233
Energy: 3.94691482586458
Energy: -0.19813395450780055
Energy: 4.370441250333483
Energy: 3.958106779929966
Energy: 4.256784529917625
Energy: 1.3254255177753242
Energy: 3.9700545783169328
Energy: 3.974253371999861
Energy: 1.4586791099329472
Energy: 3.9651484035834246
Energy: 3.559958091298748
Energy: 3.9278195643937077
Energy: -0.6650185894315871
Energy: -0.20048133832753887
Energy: 3.3903435132285877
Energy: -1.4884203576717345
Energy: 4.358853747233417

minimum gb energy = -3.2243307442102287 eV
minimum distance =  1.94228514489843 Angstroms
sigma value = 311


========================================
theta = 32.20422750397202
========================================

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Energy: 4.151628284834752
Energy: 3.9198444676327746
Energy: 3.650608967528387
Energy: 3.6582689825038193
Energy: 1.5234715120579214
Energy: 0.17185401524121469
Energy: 3.391993573462385
Energy: 2.6104977840164967
Energy: 2.9498105719108403
Energy: 3.1156675567644796
Energy: 0.9328375831294135
Energy: 3.3127868201557606
Energy: 3.349423370860428
Energy: 3.4144021931375486
Energy: 1.1751771496128052
Energy: 3.641979111595311
Energy: 3.317449859177504
Energy: 0.7884111132362824
Energy: 3.6024636449890353
Energy: 3.7646131393308555
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Energy: 3.057785950835489
Energy: 2.43307298662939
Energy: 2.9695559103844174
Energy: 3.243641449769988
Energy: 2.002832449522462
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Energy: 3.6928474521441874
Energy: 3.9324659943404883
Energy: 3.5857942277362413
Energy: 3.8200137662910927
Energy: 1.2180422802216195
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Energy: 3.9513744481859705
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Energy: 3.654418470661441
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Energy: 3.847324107896842
Energy: 4.0742872312105884
Energy: 3.9780660001561094
Energy: 3.5301213945505285
Energy: 3.9541378757736223
Energy: 1.3023146723679409
Energy: 4.408213454576133
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Energy: 0.6804672486352421
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Energy: 3.3119343059123914
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Energy: 3.2303370954041823
Energy: 0.4024854672915465
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Energy: 2.0420525744201496
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Energy: 3.8852285787157674
Energy: 0.3537959635130446
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Energy: 3.960137117736548
Energy: 3.365152744058114
Energy: 3.3389512581061447
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Energy: 3.108264708673504
Energy: 4.308705402651313
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Energy: 1.6638981924062308
Energy: 3.5094990572431906
Energy: 3.728084398673518
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Energy: 3.5203965135645507
Energy: 0.9539549294870674
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Energy: 1.9622048767928524
Energy: 3.8073591862422544
Energy: 3.8604539249166017
Energy: 0.06447927440727456
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Energy: 1.177054986183726
Energy: 0.707236594838496
Energy: 3.7190846692590185
Energy: 2.044775442625448
Energy: 3.844749014470724
Energy: 3.4732727045312677
Energy: 3.627059625034828
Energy: 3.3924173182829445
Energy: 2.459382704197781
Energy: 3.1943905179018732
Energy: 3.9628717595929355
Energy: 2.3149996955763372
Energy: 3.5972366374830713
Energy: 3.8683583498842173
Energy: 0.6966272960428543
Energy: 2.8056593760889297
Energy: 3.2449759899390545
Energy: 3.6092854014342084
Energy: 1.818908502425515
Energy: 1.182471680727922
Energy: 1.4999683222945062
Energy: 3.628596143279817
Energy: 4.061563477557929
Energy: 4.191604908309569
Energy: 3.8822393668244124
Energy: 3.4458855447456997
Energy: 3.6007041352073568
Energy: 4.045144498966067
Energy: 2.224831237705613
Energy: 3.9123695890472185
Energy: 4.185746373072842
Energy: 3.665700462217757
Energy: 3.391635215625743
Energy: 1.750387920721191
Energy: 3.333701352123807
Energy: 3.5084655072898716
Energy: 2.393917713266939
Energy: 2.084356086835811
Energy: 3.6034694979425175
Energy: 3.8304527848201464
Energy: 3.504192729571108
Energy: 4.063173416734203
Energy: 2.0118656837602806
Energy: 2.1774029450654044
Energy: 3.6128361134805034
Energy: 2.1967599271595963
Energy: 3.201759003860838
Energy: 3.672207226619457
Energy: 2.786694013434385
Energy: 3.0627916711166883
Energy: 1.9802298254100708
Energy: 1.2901897856842965
Energy: 3.3837365412645317
Energy: 3.931270143903512
Energy: 2.3929543934569715
Energy: 2.5036593787149704
Energy: 3.958214891285972
Energy: 1.8495013919747947
Energy: 1.7155353405884812
Energy: 2.5373978936320616
Energy: 4.0448008394622
Energy: 4.1617654131576804
Energy: 0.2741586927265144
Energy: 3.885481158808031
Energy: 3.7192527086339853
Energy: 1.4409850343758508
Energy: 4.0870519218292305

minimum gb energy = -1.5696011902907188 eV
minimum distance =  1.96075393334997 Angstroms
sigma value = 39


========================================
theta = 38.21321070173819
========================================

Energy: 3.8126202335883397
Energy: 3.3167906771213267
Energy: -0.9952872407990754
Energy: 2.616525470912979
Energy: 1.750907355335144
Energy: 2.778608062668073
Energy: 2.4243937322010134
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Energy: 2.938738536170524
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Energy: 3.677932577096735
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Energy: -0.5765174057418445
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Energy: -1.9263541698602835
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Energy: 0.6623198334609351
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Energy: 3.2860646979716543
Energy: 1.9083658836181228
Energy: 1.1423657594722778
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Energy: 3.2125410175645994
Energy: 3.672522944060724
Energy: -1.9066606306319378
Energy: -1.6960760623149955
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Energy: 3.6802834199995504
Energy: -1.5814749163378574
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Energy: 3.6466264239247512
Energy: -1.994880388716337
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Energy: 0.1385668640969733
Energy: 3.0757209477662886
Energy: 3.566623722379326
Energy: -1.5018558166228932
Energy: 3.71694387004556
Energy: 3.162482445910167
Energy: 2.939060569555168
Energy: 0.8337414520288973
Energy: 1.5625698795536305
Energy: 3.4592526730806954
Energy: 0.9438915521714786
Energy: 0.6326430546001222
Energy: 1.5541879402924776
Energy: 0.22412232739492613
Energy: 1.0825596494245893
Energy: 0.04378729030154448
Energy: 3.7913208778713265
Energy: 3.3648749447671413
Energy: 0.4393564878912881
Energy: 2.3607873631062906
Energy: 3.4554968852760175
Energy: 1.2371825626375812
Energy: 2.940521014074703
Energy: 3.606379871774526
Energy: 1.3154229140328217
Energy: 0.6644390623250687
Energy: 3.236369755235768
Energy: -1.8930380445535786
Energy: 0.14087470993808757
Energy: 3.734833743479607
Energy: -1.4930996635231495
Energy: 3.5768011639728985
Energy: 3.731596867665143
Energy: 0.639893645329733
Energy: 0.053875063090849384

minimum gb energy = -2.573047787717311 eV
minimum distance =  1.95341226197233 Angstroms
sigma value = 21


========================================
theta = 46.82644889274107
========================================

Energy: 5.235155859190556
Energy: 1.4825396808567832
Energy: -0.9010090916257182
Energy: 0.2497938209668485
Energy: 0.15475286756820172
Energy: 1.4889912998406902
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Energy: 0.2898952445651597
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Energy: 0.7522478337772078
Energy: 0.23709282451038544
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Energy: 0.7414479722227822
Energy: 0.56282785438965
Energy: 2.147801636274
Energy: 0.7283331930440127
Energy: 0.6192875092380866
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Energy: 0.05262577811990449
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Energy: -0.34895303519250703
Energy: 0.42387527752810905
Energy: 0.48083049489827606
Energy: -1.0204370055747698
Energy: 0.36048964124740907

minimum gb energy = -1.4895649882794817 eV
minimum distance =  2.01127634749081 Angstroms
sigma value = 113


========================================
theta = 52.659006983369785
========================================

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Energy: -2.2823721827473973
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Energy: -4.735075707771358
Energy: -4.842304742939067
Energy: -5.011583451736795
Energy: -5.041451484955733

minimum gb energy = -5.413076502802798 eV
minimum distance =  2.004674081587 Angstroms
sigma value = 365


========================================
theta = 59.99999999999999
========================================

Energy: 4.907049891719914
Energy: 2.074771214295838
Energy: -1.821476228127872
Energy: -2.1699039013426287
Energy: -2.1792513148904904
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Energy: -0.6438309717849201
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Energy: 2.021151367724368
Energy: 1.9245948718751382
Energy: 1.8923457727251687
Energy: 1.9226125265239828
Energy: 1.906749723328883
Energy: 1.8929457853518155
Energy: 2.073248123193891
Energy: 2.0121518672955947
Energy: 1.9998757684481976
Energy: 1.9072965704662257
Energy: 1.8965914848137506
Energy: 1.991006949904926
Energy: 2.0015538254014507
Energy: -0.6498381529213111
Energy: -0.6881906025021662
Energy: -0.6232756791935848
Energy: -0.6174138495285956
Energy: -0.6246223470542344
Energy: -0.6048280124339088
Energy: -0.6853280596478742
Energy: 2.07181493402981
Energy: 2.015397618082893
Energy: 1.9975643330538717
Energy: 1.903428705616442
Energy: 1.8868100178483895
Energy: 1.907163953365861
Energy: 2.009298500594877

minimum gb energy = -2.1792513148904904 eV
minimum distance =  2.09290147535445 Angstroms
sigma value = 23