Model name: model_name=SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
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=2.653443209826946
cohesive_energy=8.386661348827927
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=[8.25407756127486e-19, 9.2202060933432e-19, 9.64849995114408e-19, 1.007253201909852e-18, 1.0455083733998699e-18, 1.0748057753291939e-18, 1.09432669543785e-18, 1.1066394228701399e-18, 1.1171769385919579e-18, 1.1297139707530079e-18, 1.145495410597908e-18, 1.164410707938912e-18, 1.185644354869314e-18, 1.2081068712779939e-18, 1.2307183901136359e-18, 1.2525496489285199e-18, 1.2728716573541759e-18, 1.2911380731584099e-18, 1.3069659761256958e-18, 1.320102222347862e-18, 1.330388196338142e-18, 1.337740584911568e-18, 1.3421337532419957e-18, 1.3435853252723998e-18, 1.342002374758008e-18, 1.3368641942927698e-18, 1.327550741519328e-18, 1.3133634674252579e-18, 1.293490068457122e-18, 1.2669580233980818e-18, 1.23256249541937e-18, 1.188805449368196e-18, 1.133813940759414e-18, 1.065290448299868e-18, 9.80697124201302e-19, 8.776595426921279e-19, 7.542598983414479e-19, 6.0927573037752e-19, 4.416720326947799e-19, 2.48951011920822e-19, 2.49540612922134e-20, -2.4227313971031e-19, -5.7192899303898e-19, -9.89017227461664e-19, -1.52616937448304e-18, -2.2335143366277e-18, -3.18134601153576e-18, -4.48676748938628e-18, -6.37993144365336e-18, -9.2731580310969e-18, -1.3805331206290739e-17, -2.13006179137032e-17, -3.52491676893072e-17, -6.57015787540818e-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: 0.033959568843504435
Energy: 0.034762280033031875
Energy: 0.39578780249151413
Energy: 0.39729909667162405
Energy: 0.42726167582823127
Energy: 0.42729491969366945
Energy: 0.4269139238977561
Energy: 0.3932894445448131
Energy: 0.3900238007017704
Energy: 0.034594058741040955
Energy: 0.03523720415919162
Energy: 0.3899539763575281
Energy: 0.4276971371420295
Energy: 0.03659443100519509
Energy: 0.03907248527226022
Energy: 0.39069152362225196
Energy: 0.39011183760993634
Energy: 0.42640704008868197
Energy: 0.3898041440217313
Energy: 0.43226094637747864
Energy: 0.39327898881612655
Energy: 0.38955322624484173
Energy: 0.4261502291733938
Energy: 0.03470598023492708
Energy: 0.3977082764924272
Energy: 0.4265217008986697
Energy: 0.034583449122953684
Energy: 0.03517022875204478
Energy: 0.42618367770263527
Energy: 0.39540634877918834
Energy: 0.039862831287579614
Energy: 0.42866577949732665
Energy: 0.3901153395103301
Energy: 0.39105991770159115
Energy: 0.3903949357706624
Energy: 0.4337820544604764
Energy: 0.037904628286474944
Energy: 0.035690024169711204
Energy: 0.3903737802003309
Energy: 0.03523708749847066
Energy: 0.035125797256066765
Energy: 0.39230121259933176
Energy: 0.3923650700049038
Energy: 0.03602418196417383
Energy: 0.03493132142313326
Energy: 0.38951605378138937
Energy: 0.3933535934748067
Energy: 0.3963618704612009
Energy: 0.3895475890997832
Energy: 0.034525470744191315
Energy: 0.39195042115802203
Energy: 0.3913700601032059
Energy: 0.4264935421470153
Energy: 0.03551827721125816
Energy: 0.03494836870719331
Energy: 0.39311189177249245
Energy: 0.03617187651299413
Energy: 0.04101277509421763
Energy: 0.4297622547136044
Energy: 0.3895742446896757
Energy: 0.03488869867132896
Energy: 0.42885550964853064
Energy: 0.3896241504305049
Energy: 0.42626131438186443
Energy: 0.3918248590338754
Energy: 0.42671058890213487
Energy: 0.03508020268466366
Energy: 0.03596766838145664
Energy: 0.4262587661007316
Energy: 0.39354162625939365

minimum gb energy = 0.033959568843504435 eV
minimum distance =  2.29767002503666 Angstroms
sigma value = 3


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

Energy: 5.05143418380782
Energy: 5.000985655618442
Energy: 4.891937380575721
Energy: 4.792810802307963
Energy: 4.659751197080063
Energy: 4.932247302598733
Energy: 4.72563427773985
Energy: 4.9946079192855
Energy: 4.889568229992982
Energy: 4.885828815021335
Energy: 4.712599840327455
Energy: 4.860995805023905
Energy: 4.9631154910160395
Energy: 5.088021537795102
Energy: 4.9629646243506125
Energy: 4.855317719561025
Energy: 4.7419072918624705
Energy: 4.7688385579670705
Energy: 4.9224517477013725
Energy: 4.892608716892177
Energy: 4.795243975740249
Energy: 4.745793257394827
Energy: 4.961377186250721
Energy: 4.796698004760385
Energy: 4.890146447450954
Energy: 4.990712222105276
Energy: 5.108953695155929
Energy: 4.8995542438990505
Energy: 4.972596651725407
Energy: 4.827509113429913
Energy: 5.33452808528264
Energy: 4.974610771191359
Energy: 4.953328540200786
Energy: 4.7094620069726725
Energy: 4.768991292527551
Energy: 4.948162163187507
Energy: 4.836121309735766
Energy: 4.905188660802128
Energy: 4.980375650654534
Energy: 5.064325473288784
Energy: 4.670915701870307
Energy: 5.200468294695917
Energy: 5.15605251306907
Energy: 4.926992977813705
Energy: 4.887087714111223
Energy: 4.927448799262917
Energy: 4.999019482293939
Energy: 4.685196787846092
Energy: 4.683256469174041
Energy: 4.739513593574291
Energy: 4.697833128105978
Energy: 4.665603138143831
Energy: 4.884078302207468
Energy: 4.810101856310663
Energy: 5.292085092391719
Energy: 4.958172895683219
Energy: 4.9570341447538375
Energy: 4.680963835279524
Energy: 4.687077461332369
Energy: 4.7330664347596905
Energy: 4.692198900598483
Energy: 4.7608516903643965
Energy: 4.775161255649235
Energy: 4.701888218508678
Energy: 4.7093319861573555
Energy: 4.8527324276794195
Energy: 4.689271677457687
Energy: 4.953510920796152
Energy: 4.86143636452052
Energy: 4.69051597144921
Energy: 4.896023285751707
Energy: 4.766581293689977
Energy: 4.762144291764617
Energy: 4.682410141796236
Energy: 4.762835548124027
Energy: 4.693758129677785
Energy: 4.694081809847326
Energy: 4.796555512180005
Energy: 4.727406027867254
Energy: 4.765229932668608
Energy: 4.741866520802184
Energy: 4.686298444166843
Energy: 4.694792197514315
Energy: 4.689631357043739
Energy: 4.6974067765248
Energy: 4.719460209008081
Energy: 4.713865703580999
Energy: 4.77124628076597
Energy: 4.749042943996937
Energy: 4.735029585747945
Energy: 4.737850345966217
Energy: 4.893244663454411
Energy: 4.704409641311954
Energy: 4.765762174259026
Energy: 4.682867070510231
Energy: 4.723752452006811
Energy: 4.723158295586208
Energy: 4.74078067811145
Energy: 4.728948644636976
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Energy: 4.828883645360087
Energy: 4.826697205097732
Energy: 4.890562241836795
Energy: 4.826082844274819
Energy: 4.937242454143945
Energy: 4.7432694134916416
Energy: 4.741218805997103
Energy: 4.705835201322711
Energy: 4.712645360707692
Energy: 4.876941366945467
Energy: 4.834694293707993
Energy: 4.67960562111748
Energy: 4.898028013886157
Energy: 4.897595466093934
Energy: 4.810134213047554
Energy: 5.183936233855261
Energy: 5.1386004549724875
Energy: 4.702736078533219
Energy: 4.867916987737564
Energy: 4.836086578399899
Energy: 4.937038525644186
Energy: 4.906851682858166
Energy: 4.77230975084629
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Energy: 4.676483428681389
Energy: 4.934920029282115
Energy: 4.927885984385317
Energy: 4.82160910643486
Energy: 4.995469703978452
Energy: 5.0020979563749535
Energy: 4.940068370163683
Energy: 5.113195541749993
Energy: 4.930329441441134
Energy: 4.707366003256763
Energy: 4.679287984871713
Energy: 4.927519356404335
Energy: 4.833468114164859
Energy: 4.737028938291415
Energy: 4.8602837323717685
Energy: 5.000536042543271
Energy: 4.935886293691183
Energy: 4.856308318253161
Energy: 4.9410321955413465
Energy: 4.930075729641024
Energy: 4.904278692561097
Energy: 4.932153806027125
Energy: 4.827231928219129
Energy: 4.868515109300685
Energy: 4.860152251902283
Energy: 5.101135891534166
Energy: 4.895913202657878
Energy: 4.803531959474661
Energy: 4.912512547535592
Energy: 4.934248990941965
Energy: 4.804869326061519
Energy: 4.765188694354115
Energy: 5.231150415145304
Energy: 4.97571244918316
Energy: 4.961614338294708
Energy: 4.925658498085906
Energy: 4.684794902601664
Energy: 4.7013539936630995
Energy: 4.9305337136606875
Energy: 4.942766251336044
Energy: 4.72215217246156
Energy: 4.762297702986219
Energy: 4.815008065128036
Energy: 4.6611715459611025
Energy: 5.0046552781535505
Energy: 4.91329333026907
Energy: 4.700222708026852
Energy: 4.914377863942989
Energy: 4.87413942136415
Energy: 4.8969631015226325
Energy: 4.742817417507688
Energy: 4.897541489607905
Energy: 4.9989854023697795
Energy: 4.869716276102384
Energy: 4.903690375103094
Energy: 4.911891355385128
Energy: 4.784107479113184
Energy: 4.772226946971346
Energy: 4.751494154928734
Energy: 4.899768810240998
Energy: 4.9717208396307955
Energy: 5.032143883879516
Energy: 5.242133986549236
Energy: 4.87855085884903
Energy: 4.860001709145821
Energy: 4.9356780674484835
Energy: 4.982629824516836
Energy: 4.849657061553718
Energy: 4.741504149161005
Energy: 4.763810977545917
Energy: 4.703801002253303
Energy: 4.702863674763701
Energy: 4.9105956398506505
Energy: 4.702388676575409
Energy: 4.912887711449638
Energy: 4.872354145136631
Energy: 4.7596973717250455
Energy: 4.981270072948773
Energy: 4.8980199723985445
Energy: 4.735906828805763
Energy: 4.7118937450704514
Energy: 4.770570221561688
Energy: 4.7506634015087865
Energy: 4.678629004169788
Energy: 4.6641423512738385
Energy: 4.799731378899938
Energy: 4.7220955248156065
Energy: 4.903011444658997
Energy: 4.993637924939777
Energy: 4.739072148968308
Energy: 4.749072754513755
Energy: 4.738493226635136
Energy: 4.759607476015174
Energy: 4.644742870822373
Energy: 4.674831547279315
Energy: 4.6804878729708275
Energy: 4.6755815149498625
Energy: 4.725691606791034
Energy: 4.720555984151996
Energy: 4.6700694979871225
Energy: 4.739435447619429
Energy: 4.735142568886069
Energy: 4.732917483889479
Energy: 4.736613688931225
Energy: 4.720087338314731
Energy: 4.688624361448409
Energy: 4.722464579689013
Energy: 4.719568162149218
Energy: 4.669531186240832
Energy: 4.716457423459831
Energy: 4.723742023578827
Energy: 4.745375744122995
Energy: 4.728347223545136
Energy: 4.791708693618941
Energy: 4.682879801422398
Energy: 4.709030137053558
Energy: 4.726577072644967
Energy: 4.658624614472178
Energy: 4.661551628849153
Energy: 4.788096176727946
Energy: 4.87925344759951
Energy: 4.785856816854609
Energy: 4.948942063261757
Energy: 4.824621017179502
Energy: 4.895352461668329
Energy: 5.18679092346071
Energy: 4.937719773274146
Energy: 4.86805354079968
Energy: 4.7141939806312285
Energy: 4.78777660690543
Energy: 4.717129127752297
Energy: 4.711509040355922
Energy: 4.741593435235594
Energy: 4.872372392966477
Energy: 4.854113659477806
Energy: 4.897463266118185
Energy: 4.829716771251971
Energy: 4.9857012932500835
Energy: 4.825513094621302
Energy: 4.9586917674652575
Energy: 4.979220780786331
Energy: 4.993954304769623
Energy: 4.896201978827308
Energy: 4.931991901747831
Energy: 4.772889914066833
Energy: 4.68687456874387
Energy: 4.947034559195108
Energy: 4.831107111085368
Energy: 4.766976410762054
Energy: 4.910025135218017
Energy: 4.986408024325001
Energy: 5.114268928460162
Energy: 4.96037277952249
Energy: 4.958392858918092
Energy: 4.6895840342771224
Energy: 5.232836566832119
Energy: 4.923498892742241
Energy: 4.783764984853594
Energy: 4.788599036509499
Energy: 4.890207163107818
Energy: 4.951348483559148
Energy: 4.726593697415313
Energy: 5.0139087921060534
Energy: 4.908851006620817
Energy: 4.927042590977741

minimum gb energy = 4.644742870822373 eV
minimum distance =  2.12507386813645 Angstroms
sigma value = 75


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

Energy: 4.659162597796937
Energy: 5.0161323028875655
Energy: 4.742206631978443
Energy: 4.576303929275434
Energy: 4.752048585815617
Energy: 4.6555090970473625
Energy: 4.660034062726068
Energy: 4.714978048339374
Energy: 4.789758727782954
Energy: 5.027555308665704
Energy: 4.5184045331330625
Energy: 4.658251300693774
Energy: 4.71139113075219
Energy: 4.526192471765474
Energy: 4.847022626084221
Energy: 4.739025403415676
Energy: 4.661310156937496
Energy: 4.723736465335106
Energy: 4.744390198689347
Energy: 4.784167696806233
Energy: 5.016399597959392
Energy: 4.54292065704477
Energy: 4.786988819175847
Energy: 4.855890043013822
Energy: 4.791592524177191
Energy: 4.74205935027995
Energy: 4.728821336234764
Energy: 4.836116104459963
Energy: 4.864382418824725
Energy: 4.743401269108963
Energy: 4.817444748785637
Energy: 4.740423580082416
Energy: 4.847174945771698
Energy: 4.8613218436343795
Energy: 4.716608033280495
Energy: 4.869926777741713
Energy: 4.711706807408032
Energy: 4.808462993120741
Energy: 4.845465716763583
Energy: 4.976506812840729
Energy: 5.013210781652452
Energy: 4.566337362161003
Energy: 4.839472229419723
Energy: 4.8682924111637105
Energy: 4.719038079676424
Energy: 4.71867614456091
Energy: 4.719159492728155
Energy: 4.548755413894411
Energy: 4.680096996855995
Energy: 4.541881529729627
Energy: 4.610260540091557
Energy: 4.862818183829195
Energy: 4.737544207915419
Energy: 4.7119447537108
Energy: 4.86766716448078
Energy: 4.606894941032399
Energy: 4.739174306576166
Energy: 4.6912681862247405
Energy: 4.68936498398904
Energy: 4.6075181221510135
Energy: 4.692721245044353
Energy: 4.8000862677805936
Energy: 4.783224338642836
Energy: 4.850268286630541
Energy: 5.098348656677741
Energy: 4.608176369817316
Energy: 4.611155065027959
Energy: 4.713061735009638
Energy: 4.679138531029597
Energy: 4.7401683959355765
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Energy: 4.855757950132278
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Energy: 4.699835929444906
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Energy: 4.731027498045138
Energy: 4.715235229407749
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Energy: 4.537222384862495
Energy: 4.864572554851803
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Energy: 4.951685781163113
Energy: 4.891496224124886
Energy: 4.799504648856522
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Energy: 4.708605281145173
Energy: 4.81951079239908
Energy: 4.501900381917997
Energy: 4.615308702016065
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Energy: 4.87533801307454
Energy: 4.55361957815356
Energy: 5.022449607810491
Energy: 4.872066206051489
Energy: 4.801032143752118
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Energy: 4.824089607123712
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Energy: 4.930648976061093
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Energy: 4.578526259986629
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Energy: 4.798587771319528
Energy: 4.71636435927994
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Energy: 4.726471284463417
Energy: 4.859578914865372
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Energy: 4.8007409414799636
Energy: 4.659715537770548
Energy: 4.604112860834306
Energy: 4.6587179272332415
Energy: 5.001782311621634
Energy: 4.843551908746782
Energy: 4.9007322239320885
Energy: 4.7335666689800115
Energy: 4.791800084292409
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Energy: 4.876750256977361
Energy: 4.772373702525184
Energy: 4.769580891351859
Energy: 4.833894751084604
Energy: 4.815423491680496
Energy: 4.663138663767808
Energy: 4.713025692725541
Energy: 4.620096082977041
Energy: 4.858863444016711
Energy: 4.8835763789147615
Energy: 4.826511977260677
Energy: 4.789373077729082
Energy: 4.826074009448717
Energy: 4.77495292118423
Energy: 4.7603812522603
Energy: 4.653619169680203
Energy: 4.654441285752768
Energy: 4.638809554052833
Energy: 4.805420344057652
Energy: 4.858065214343427
Energy: 4.6067468116675245
Energy: 4.87518718645287
Energy: 4.876339475941655
Energy: 4.620173655023873
Energy: 4.7455502769238604
Energy: 4.64894844779339
Energy: 4.7701906692017815
Energy: 4.662201658648223
Energy: 4.840554147478814
Energy: 4.849539596721766
Energy: 4.848322376115133
Energy: 4.659383465164169
Energy: 4.9201127224202486
Energy: 4.623694530138122
Energy: 4.643090964729905
Energy: 4.765938451235945
Energy: 4.803841874506354
Energy: 4.6534682571260735
Energy: 4.638227344339766
Energy: 4.537955466431268
Energy: 4.858191196676832
Energy: 4.725231147808852
Energy: 5.152657779252473
Energy: 4.903430515028276
Energy: 5.005094213330532
Energy: 4.765500774717242
Energy: 4.700740013833671
Energy: 4.752169869092009
Energy: 4.500907510469406
Energy: 4.531807638182539
Energy: 4.998063417285488
Energy: 4.892308260385924
Energy: 4.5902348161754265
Energy: 4.9171842707906634
Energy: 4.872264697146777
Energy: 4.859186502534855
Energy: 4.708963311372613
Energy: 4.745506522152685
Energy: 4.994568488361991
Energy: 4.829991355010767
Energy: 4.7897439940056055
Energy: 4.606814164128282
Energy: 4.620035367128393
Energy: 4.916596941269403
Energy: 4.8018181020388075
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minimum gb energy = 4.497937699656497 eV
minimum distance =  2.094651415673 Angstroms
sigma value = 105


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

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Energy: 4.634761798516724
Energy: 4.665054450731925
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Energy: 4.633674749258013
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Energy: 4.56148128162939
Energy: 4.566272429394479
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Energy: 4.563575297790035
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Energy: 4.552789040555685
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Energy: 4.4961900575157
Energy: 4.617036526759101
Energy: 4.557485101296215
Energy: 4.778830354233365
Energy: 4.635101850418226
Energy: 4.551765440349299
Energy: 4.548129205568852
Energy: 4.555231806283628
Energy: 4.780954793982811
Energy: 4.61250124494275
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Energy: 4.455920268544005
Energy: 4.6205764255396105
Energy: 4.581155335805228
Energy: 4.795386663828722
Energy: 4.558118295856198
Energy: 4.627303033156166
Energy: 4.6173597729246145
Energy: 4.530311521432432
Energy: 4.525300204309347
Energy: 4.489439576048726
Energy: 4.459273806330995
Energy: 4.615942611571146
Energy: 4.617308759998848
Energy: 4.45453906084845
Energy: 4.4155221644557034
Energy: 4.466258367842938
Energy: 4.564181237290881
Energy: 4.4238792769885995
Energy: 4.723889887234361
Energy: 4.457136831423587
Energy: 4.463803809854961
Energy: 4.626787331466744
Energy: 4.4577661626397145
Energy: 4.41485179650604
Energy: 4.555198583370669
Energy: 4.640163414592244
Energy: 4.4515763041467284

minimum gb energy = 4.350479257295814 eV
minimum distance =  2.14462386060068 Angstroms
sigma value = 165


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

Energy: 4.99040705407814
Energy: 4.314219462815022
Energy: 4.37836337741275
Energy: 4.384971483193843
Energy: 4.613786915502206
Energy: 4.456150146605921
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Energy: 4.6067340336472045
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Energy: 4.472407731151477
Energy: 4.381995752962297
Energy: 4.4705083845129145
Energy: 4.450791164118572
Energy: 4.37599257567706
Energy: 4.629650067505606
Energy: 4.469055973354104
Energy: 4.373281522872585
Energy: 4.450345301090042
Energy: 4.752591268443382
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Energy: 4.381408535807479
Energy: 4.466364933124864
Energy: 4.456231756764581
Energy: 4.472971396222896
Energy: 4.472536613975925
Energy: 4.308332060097272
Energy: 4.466070839290089
Energy: 4.379913604396084
Energy: 4.3827635257563715
Energy: 4.3829706629866845
Energy: 4.457920658855598
Energy: 4.472281115135095
Energy: 4.309568636096427
Energy: 4.631689385892714
Energy: 4.381864026796245
Energy: 4.379225096629447
Energy: 4.4707638088245005
Energy: 4.604316650419074
Energy: 4.557949956089531
Energy: 4.555763938333135
Energy: 4.604723988915866
Energy: 4.381244175603437

minimum gb energy = 4.308332060097272 eV
minimum distance =  2.1456629213349 Angstroms
sigma value = 41


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

Energy: 10.62495806243417
Energy: 4.143705587155527
Energy: 4.38752690992459
Energy: 4.578520286798849
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Energy: 4.523452221162928
Energy: 4.3037722382088415
Energy: 4.127854618253509
Energy: 4.270306375900669
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Energy: 4.129323214072909
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Energy: 4.281425642285467
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Energy: 4.127664837566037
Energy: 4.4768261630236665
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Energy: 4.1547572166010545
Energy: 4.135781808500189
Energy: 4.7845784604119945
Energy: 4.128743763631246
Energy: 4.694487163707553
Energy: 4.710004117170063
Energy: 4.402661076786852
Energy: 4.128679926629749
Energy: 4.1288102133686735
Energy: 4.257400128098471
Energy: 4.349160298783512
Energy: 4.130454223182547
Energy: 4.580700153837578
Energy: 4.126148056095071
Energy: 4.127357989334424
Energy: 4.40132234426071
Energy: 4.1285767162932006
Energy: 4.130538252681186
Energy: 4.125889139764507
Energy: 4.127275085649472
Energy: 4.128897323034505
Energy: 4.298183330308294
Energy: 4.418857727490463
Energy: 4.467194617002005
Energy: 4.404236605539612
Energy: 4.978484132262639
Energy: 4.339891615937192
Energy: 4.298559166894757
Energy: 4.297743402175071
Energy: 4.301883461907209
Energy: 4.128344193913992
Energy: 4.304350096913134
Energy: 4.301823085891432
Energy: 4.301560583795186
Energy: 4.298653311963844
Energy: 4.301426592001576
Energy: 4.805203467484239
Energy: 4.617810655018796
Energy: 4.255569298142996
Energy: 4.125604746379202
Energy: 4.133127796645974
Energy: 4.30262804003724
Energy: 4.303397248855669
Energy: 4.298326184800471
Energy: 4.301220045459997
Energy: 4.420326518764568
Energy: 4.14573048635106
Energy: 4.269528984782857
Energy: 4.131811512603329
Energy: 4.126447182093972
Energy: 4.143379344217322
Energy: 4.417948246151881
Energy: 4.58151550255811
Energy: 4.5795554731923955
Energy: 4.2552496045845976
Energy: 4.129535082390452
Energy: 4.270102252502323
Energy: 4.1494323005293134
Energy: 4.515666302999782
Energy: 4.148632224806442

minimum gb energy = 4.125465891734775 eV
minimum distance =  2.13914975697884 Angstroms
sigma value = 185


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

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Energy: 4.57570749553365
Energy: 4.837917080090959
Energy: 4.807574848579517
Energy: 4.682388590387466
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Energy: 5.1392449761678245
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Energy: 4.534542656161553
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Energy: 4.6104608798285955
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Energy: 4.594558939703266
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Energy: 4.600260115939484
Energy: 4.674598159521283
Energy: 5.268659694413595
Energy: 5.115498452625278
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Energy: 5.17761215244845
Energy: 4.636532324397731
Energy: 4.691372452398109
Energy: 4.657806535837378
Energy: 4.667851754619271
Energy: 4.59090147669681
Energy: 4.616917026743676
Energy: 4.555348728530792
Energy: 4.646917441577829
Energy: 4.726360907213515
Energy: 4.529582824299098
Energy: 4.523645376075932
Energy: 4.723652999059597
Energy: 4.65306993806274
Energy: 4.620031518565181
Energy: 4.646172446958902
Energy: 5.390157431138225
Energy: 5.317300196855604
Energy: 4.680864423617327
Energy: 5.170618047392056
Energy: 4.639584849275539
Energy: 4.531569314021971
Energy: 4.781579630457096
Energy: 4.647672122549064
Energy: 4.538619980223126
Energy: 4.648529078159443
Energy: 4.6513259719831375
Energy: 5.183885761571554
Energy: 5.148029654830438
Energy: 4.775554601160866
Energy: 4.642101565586086
Energy: 4.635484841712003
Energy: 4.725799053439013
Energy: 4.849378752115958
Energy: 4.6191457820800395
Energy: 4.647103814222643
Energy: 4.778019196114903
Energy: 4.782887878308052
Energy: 4.6484238256003
Energy: 4.651679846913195
Energy: 4.633719472852019
Energy: 4.641611655793983
Energy: 4.636571822420901
Energy: 4.644018526100124
Energy: 4.782209087254965
Energy: 5.272221055934596
Energy: 5.199331177968784
Energy: 5.220022343773052
Energy: 4.6475308838692895
Energy: 4.648228977088565
Energy: 4.6397257821018
Energy: 4.6352021400405325
Energy: 4.651628362150812
Energy: 4.634589023155702
Energy: 4.779492108196118
Energy: 4.555015537111561
Energy: 4.553222302951218
Energy: 4.7573605089414555
Energy: 5.138487903099963
Energy: 4.623678210447323
Energy: 4.820162227541543
Energy: 4.6809929492357085
Energy: 4.645562656301456
Energy: 4.66523424191003
Energy: 4.7742530577514275
Energy: 4.558162053780578
Energy: 4.555531373981708
Energy: 4.7957981016311155
Energy: 4.5769300429012185

minimum gb energy = 4.523645376075932 eV
minimum distance =  2.13346715743279 Angstroms
sigma value = 33


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

Energy: 4.775093343651018
Energy: 4.503081539393891
Energy: 4.65273314661528
Energy: 4.539000757652478
Energy: 4.578272212173454
Energy: 5.1073076512334294
Energy: 4.928088950774242
Energy: 4.9007353713889
Energy: 4.65124414625629
Energy: 4.506344500952214
Energy: 4.505853423885932
Energy: 4.581280195005916
Energy: 4.541131574353504
Energy: 4.935407350467123
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Energy: 4.543791994288848
Energy: 4.5447251085603115
Energy: 4.65822538009491
Energy: 4.579525365330819
Energy: 4.5777340254026875
Energy: 5.173774286927715
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Energy: 4.545747485515565
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Energy: 4.579693042386968
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Energy: 4.497549510421797
Energy: 4.522612025662051
Energy: 4.5597653995136564
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Energy: 5.156912898327951
Energy: 4.503988904138632
Energy: 4.664297347560804
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Energy: 4.559832336913143
Energy: 5.143101692066144
Energy: 4.537463825037412
Energy: 5.001316176207707
Energy: 5.007772010645157
Energy: 5.002799607206788
Energy: 4.529255619486315
Energy: 4.528645141846124
Energy: 4.52697408029583
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Energy: 4.559840742620808
Energy: 4.65886399612934
Energy: 5.001553268613224
Energy: 4.983956898598782
Energy: 5.062996362740347
Energy: 4.669648405248015
Energy: 4.529773155913312
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Energy: 5.032455012734684
Energy: 4.679029886923926
Energy: 4.506039758786445

minimum gb energy = 4.476551330917009 eV
minimum distance =  2.12022157253033 Angstroms
sigma value = 219


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

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Energy: 3.9676602929718867
Energy: 3.763349196551952
Energy: 3.7623998633051094
Energy: 3.9676076762800165
Energy: 3.860278030164319

minimum gb energy = 3.7523873242839985 eV
minimum distance =  2.20708969248786 Angstroms
sigma value = 15


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

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minimum gb energy = 4.638561194855705 eV
minimum distance =  2.14151705660444 Angstroms
sigma value = 293


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

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Energy: 4.7172753058954875
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Energy: 4.721241300696705
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Energy: 4.843136649071039
Energy: 4.723852207059941
Energy: 4.704056513562373
Energy: 4.7145030527754805
Energy: 5.075926683701107
Energy: 4.736430363508415
Energy: 4.815999132998436
Energy: 4.959914782105855
Energy: 4.7140182697718895
Energy: 4.722641603899866
Energy: 4.703312075383684
Energy: 4.723161281430969
Energy: 4.709760710297305
Energy: 4.77339918249101
Energy: 4.849802266549043
Energy: 5.062414966978577
Energy: 4.843971230603102
Energy: 4.84451470888124
Energy: 5.066015817381109
Energy: 4.727403918529285
Energy: 4.733881578842078
Energy: 4.714895438708457
Energy: 4.70970728158214
Energy: 4.720633429437959
Energy: 4.9328227368435575
Energy: 5.080552899821896
Energy: 5.061762345341374
Energy: 4.652212534819406
Energy: 4.918043788074607
Energy: 4.721327769767063
Energy: 4.717873033222831
Energy: 4.727444522138127
Energy: 4.7214620351509256
Energy: 4.780816434335665
Energy: 4.698938270991682
Energy: 4.704997876411138
Energy: 5.339103626516552

minimum gb energy = 4.647517827524032 eV
minimum distance =  2.12251969831196 Angstroms
sigma value = 293


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

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Energy: 3.6670780225075954
Energy: 4.101624798328849
Energy: 4.1025491977510065
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Energy: 4.341030171967535
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Energy: 4.413462025361448
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Energy: 4.09757857536347
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Energy: 4.080062355137371
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Energy: 4.341471108986794
Energy: 4.342731708175652
Energy: 4.086862138992568
Energy: 4.078468435789346
Energy: 4.338009993411309
Energy: 4.3523686521505605
Energy: 4.104532383901621
Energy: 4.331526145443302
Energy: 4.424938402625401
Energy: 4.106108733152155
Energy: 4.104413125073469
Energy: 4.101673507280327
Energy: 3.669807368950003
Energy: 4.834935322513874
Energy: 4.100997935671523
Energy: 4.347921824535646
Energy: 4.278218952930616
Energy: 4.093786828033075
Energy: 4.081500119986714
Energy: 4.081441835534695
Energy: 4.447002507095396
Energy: 4.334708066207951
Energy: 3.673851599459583
Energy: 4.088530441033408
Energy: 4.427064358509554
Energy: 4.085235955461121
Energy: 4.090246397157001
Energy: 4.338774136742074
Energy: 4.345767903023848
Energy: 4.090394559070372
Energy: 4.0910928596728
Energy: 4.081670699119636
Energy: 4.333500149855069
Energy: 4.406730402895097
Energy: 3.6713609020113713
Energy: 4.343556581830979
Energy: 4.41719158744518
Energy: 4.347325550268926
Energy: 4.077868594567602
Energy: 4.084625336949331
Energy: 4.087656213515029
Energy: 4.407091192663111
Energy: 4.337102202890258
Energy: 4.103622517042517

minimum gb energy = 3.6670780225075954 eV
minimum distance =  2.20428899874183 Angstroms
sigma value = 15


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

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Energy: 4.571939878034175
Energy: 4.674696960865065
Energy: 4.672752027618959
Energy: 4.531436153401254
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Energy: 4.77018999312255
Energy: 4.751384735105664
Energy: 4.540451074787813
Energy: 4.5526634538203465
Energy: 4.761951943982436
Energy: 4.751119667402839
Energy: 4.721303519004255
Energy: 4.757210258737507
Energy: 4.7643211076881515
Energy: 4.764509983222592
Energy: 4.8629735244843575
Energy: 4.685506427363399
Energy: 5.0501066987510494
Energy: 4.91100531695684
Energy: 4.740226884362043
Energy: 4.679319756553114
Energy: 4.5568773172994606
Energy: 4.7546921411730105
Energy: 4.7618655901270595
Energy: 4.756415487889975
Energy: 5.007075446411947
Energy: 4.701163839528827
Energy: 4.713222521842052
Energy: 4.528417536020462
Energy: 4.625458510821187
Energy: 4.54153872010383
Energy: 4.515206723315282
Energy: 4.692305980364225
Energy: 4.542036440826989
Energy: 5.013222641023918
Energy: 4.552696285327793
Energy: 4.696959613656242
Energy: 4.546556174091265
Energy: 4.50257817250733
Energy: 4.4342321011867805
Energy: 4.832113007106432
Energy: 4.958917515090134
Energy: 4.952299886059442
Energy: 4.762099765760833
Energy: 4.537193273902902
Energy: 4.51709800355967
Energy: 4.5404244130430795
Energy: 4.543192125027984
Energy: 4.548701127479081
Energy: 4.673234161433076
Energy: 4.875214587581706
Energy: 4.703811125620817
Energy: 4.612360069102776
Energy: 4.541703992279685
Energy: 4.511685385185725
Energy: 4.530390851793662
Energy: 4.689513556467855
Energy: 4.53939958741777
Energy: 4.438818738653486
Energy: 5.149396896590552
Energy: 4.863222457923519
Energy: 4.551960798813839
Energy: 4.900353610504838
Energy: 4.6890049474041655
Energy: 4.5198718837426854
Energy: 4.531842615410099
Energy: 5.144350556999711
Energy: 5.1422657454130745
Energy: 4.5548057000687905
Energy: 4.617229281003419
Energy: 4.690671273241017
Energy: 4.497475296646232
Energy: 4.528103769992715
Energy: 4.755892321574578
Energy: 5.149328153622458
Energy: 4.51221140093098
Energy: 4.809500889989211
Energy: 4.5544646028778395
Energy: 4.551651182882212
Energy: 4.674077565863951
Energy: 4.5642211196100435
Energy: 4.676425677359471
Energy: 4.934270803790849
Energy: 4.526603735189582
Energy: 4.533949263226166
Energy: 4.534612076443974
Energy: 4.551832595569355
Energy: 4.55549509141542
Energy: 4.554347070792666
Energy: 4.576971688130716
Energy: 4.755594855505484
Energy: 5.090776743565929
Energy: 4.8835030624788
Energy: 4.731694830029976
Energy: 4.5604699531241835
Energy: 4.554624643584373
Energy: 4.5516385091390665
Energy: 4.8517640249642975
Energy: 4.8527130711726905
Energy: 4.84426639939885
Energy: 5.040630582287224
Energy: 4.9100564326252565
Energy: 4.899031056860514
Energy: 4.718952727631694
Energy: 4.557688408548426
Energy: 4.685268513678514
Energy: 4.836028287954017
Energy: 4.903465882573109
Energy: 4.910565096138577
Energy: 4.753160472651334
Energy: 4.671202104439476
Energy: 4.561532657307765
Energy: 4.7375160753965275
Energy: 4.526025470936806
Energy: 4.902637045312131
Energy: 4.889247553115355
Energy: 4.5519969688990685
Energy: 4.912962904175163
Energy: 4.808529672868654
Energy: 4.901247533865279
Energy: 4.9024212188543395
Energy: 4.706679076671825
Energy: 4.748978720285916
Energy: 4.560631501058159
Energy: 4.679481769766131
Energy: 4.763225804830692
Energy: 4.806741514699552
Energy: 4.908337905276664
Energy: 4.906109372854398
Energy: 4.902317387994871
Energy: 4.908142096303415
Energy: 4.7438773079310534
Energy: 4.704131154087245
Energy: 4.552389210464694
Energy: 4.511794230081281
Energy: 4.673688180186006
Energy: 4.908734311999181
Energy: 4.9040782868716715
Energy: 4.800127136351947
Energy: 4.554622993516685
Energy: 4.553255354558089
Energy: 4.810213819573218
Energy: 4.655581048440966
Energy: 4.901795339040257
Energy: 4.689448737261882
Energy: 4.576522954451471
Energy: 4.557066943431915
Energy: 4.557757865655721
Energy: 4.580162464700221
Energy: 4.5558943797708995
Energy: 4.534522196112583
Energy: 4.530853197635449
Energy: 4.90368495925653
Energy: 4.562705769609974
Energy: 4.896773309012048
Energy: 4.673307666490487
Energy: 4.585552066253898
Energy: 4.556634448948476
Energy: 4.8028943858141595
Energy: 4.518625262800257
Energy: 4.536087962116748
Energy: 4.519264900565564
Energy: 4.756970442791815
Energy: 4.61848748069424
Energy: 4.545980797664464
Energy: 4.621090199128228
Energy: 4.5548276526746925
Energy: 4.578850525712683
Energy: 4.544113407100237
Energy: 4.76751235250052
Energy: 4.515923134293194
Energy: 4.690765101780026
Energy: 4.422821162522596

minimum gb energy = 4.416482509089791 eV
minimum distance =  2.1426437104208 Angstroms
sigma value = 437


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

Energy: 5.181965460166248
Energy: 4.456517678515485
Energy: 4.5754994500816935
Energy: 4.595404034277968
Energy: 4.597875471976917
Energy: 4.596157853038222
Energy: 4.599081923162283
Energy: 4.490597222802191
Energy: 4.533372591020644
Energy: 4.457681442520195
Energy: 4.521972394367213
Energy: 4.538184524055675
Energy: 4.6024532525033015
Energy: 4.597067292548665
Energy: 4.567827700610542
Energy: 4.502436683032209
Energy: 4.495903193057126
Energy: 4.492776528514447
Energy: 4.491250454968649
Energy: 4.615730003971572
Energy: 4.619395192432028
Energy: 4.556545955133334
Energy: 4.545535708024497
Energy: 4.59736722746755
Energy: 4.567162795063227
Energy: 4.496564900233603
Energy: 4.4879555065899766
Energy: 4.543233314999005
Energy: 4.564967267765682
Energy: 4.616998408811954
Energy: 4.602350421578275
Energy: 4.569633754666167
Energy: 4.572778691433203
Energy: 4.499823634832021
Energy: 4.481156986179277
Energy: 4.51765587782116
Energy: 4.596738541990351
Energy: 4.6343052758549454
Energy: 4.964938353149852
Energy: 4.461813809134171
Energy: 4.568876261451873
Energy: 4.558032866067233
Energy: 4.534260238469764
Energy: 4.60772141456129
Energy: 4.627855936668689
Energy: 4.604335933007594
Energy: 4.594206992771547
Energy: 4.61639784981693
Energy: 4.549101899358245
Energy: 4.568340768829401
Energy: 4.536046392377015
Energy: 4.6042244208356955
Energy: 4.5572934008574775
Energy: 4.621280447778061
Energy: 4.658055819196249
Energy: 4.509475152870717
Energy: 4.4878042490130365
Energy: 4.545852797831864
Energy: 4.620593972299321
Energy: 4.554551149437896
Energy: 4.457258413907396
Energy: 4.524143759090193
Energy: 4.561079086649691
Energy: 4.5628059149408795
Energy: 4.608486936344354
Energy: 4.502230575851125
Energy: 4.608752675774234
Energy: 4.641596625055351
Energy: 4.655838046187758
Energy: 4.49184905942407
Energy: 4.471550363208979
Energy: 4.603059592556669
Energy: 4.595574428781073
Energy: 4.569281684110148
Energy: 4.6099718871478315
Energy: 4.62590478881617
Energy: 4.545223804643307
Energy: 4.490149927058314
Energy: 4.494477012508026
Energy: 4.489423520493981
Energy: 4.616217414800858
Energy: 4.572514492474845
Energy: 4.597412416626536
Energy: 4.602499891878387
Energy: 4.5693319445865335
Energy: 4.505343776000925
Energy: 4.491433972627478
Energy: 4.600250887931707
Energy: 4.570171785421312
Energy: 4.670661895715483
Energy: 4.595115188495721
Energy: 4.585671270820783
Energy: 4.540536659087211
Energy: 4.549821212309079
Energy: 4.490126330176063
Energy: 4.49661676353112
Energy: 4.492484975693848
Energy: 4.538626372002416
Energy: 4.45146227501872
Energy: 4.595479780403605
Energy: 4.5376308053320695
Energy: 4.533696271379036
Energy: 4.457229926994565
Energy: 4.565795634798227
Energy: 4.4841542703535735
Energy: 4.529186752910049
Energy: 4.595459654736095
Energy: 4.593673019564976
Energy: 4.457294670461123
Energy: 4.639819158480266
Energy: 4.563732860984147
Energy: 4.647803406743303
Energy: 4.572946612394182
Energy: 4.599217023526158
Energy: 4.653444113400296
Energy: 4.538459847169449
Energy: 4.494700350088144
Energy: 4.552238388418453
Energy: 4.55165996840622
Energy: 4.578740828239687
Energy: 4.541726845762748
Energy: 4.611425022637324
Energy: 4.571016106795869
Energy: 4.611948277556944
Energy: 4.598331739781743
Energy: 4.502932537036387
Energy: 4.491263789020539
Energy: 4.598092144558419
Energy: 4.598380679433426
Energy: 4.576031581975191
Energy: 4.465174698076894
Energy: 4.495181497467935
Energy: 4.562304831167173
Energy: 4.563500209861103
Energy: 4.601655872044554
Energy: 4.595261430336458
Energy: 4.6855896199280265
Energy: 4.491807952926352
Energy: 4.596861550378448
Energy: 4.462375900709659

minimum gb energy = 4.45146227501872 eV
minimum distance =  2.15044210419511 Angstroms
sigma value = 33