Model name: model_name=SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
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=2.653443209826946
cohesive_energy=8.386661348827927
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
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: 0.036920836922078454
Energy: 0.7184073050399448
Energy: 0.036920836922078454
Energy: 0.7183979645965298
Energy: 0.036920836922078454
Energy: 0.7184040209013376
Energy: 0.036920836922078454
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 4.370423099716294
Energy: 2.2067842425349604
Energy: 4.81268609226545
Energy: 2.2067842480797033
Energy: 0.03753326728763096
Energy: 2.2067842535092206
Energy: 0.03754896454441939
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.03837870247058498
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 0.036920836922078454
Energy: 0.7184084932505556
Energy: 0.036920836922078454
Energy: 0.7183931748356203
Energy: 0.036920836922078454
Energy: 0.7184097126012687
Energy: 0.03692083691743139
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244
Energy: 2.6553700139178202
Energy: 0.038378702475179244

minimum gb energy = 0.03692083691743139 eV
minimum distance =  2.29511098601522 Angstroms
sigma value = 5


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

Energy: 4.994411032264157
Energy: 4.95012057005906
Energy: 4.994411032264157
Energy: 4.950120570064738
Energy: 4.994411032264157
Energy: 4.95012057005906
Energy: 4.994411032269835
Energy: 4.778349801613593
Energy: 4.632785300710062
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Energy: 4.611841985266551
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Energy: 4.944882028104911
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Energy: 4.665811535813744
Energy: 4.8184341022424855
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Energy: 4.8184341022424855
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Energy: 5.002121000849812
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Energy: 4.6918132560366415
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Energy: 4.871592672774551
Energy: 4.605869982110837
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Energy: 4.991268122570222
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Energy: 4.991268122570222
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Energy: 4.8088639763850605
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Energy: 4.808863976390739
Energy: 4.932001189853795
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Energy: 4.955280507856594
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Energy: 4.584695715452909
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Energy: 4.584695715458587
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Energy: 4.696724096943494
Energy: 4.940637337297008
Energy: 4.696724096960421
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Energy: 4.696724096943494
Energy: 4.940637337297008
Energy: 4.721323572157051
Energy: 4.620914881596883
Energy: 4.721323572157051
Energy: 4.620914881591206
Energy: 4.721323572157051
Energy: 4.620914881596883
Energy: 4.721323572151373
Energy: 4.748889843695404
Energy: 4.870462623930661
Energy: 4.748889843695404
Energy: 4.870462623942015
Energy: 4.748889843695404
Energy: 4.870462623930661
Energy: 4.748889843695404
Energy: 4.629638649390598
Energy: 4.706609870318439
Energy: 4.629638649396275
Energy: 4.7066098703071875
Energy: 4.629638649390598
Energy: 4.706609870318439
Energy: 4.629638649396275
Energy: 4.664467326859705
Energy: 4.810325341171934
Energy: 4.664467326859705
Energy: 4.810325341171934
Energy: 4.6644673268540275
Energy: 4.810325341171934
Energy: 4.664467326859705
Energy: 4.666256288375312
Energy: 4.646298803629564
Energy: 4.666256288369635
Energy: 4.646298803635241
Energy: 4.666256288375312
Energy: 4.646298803635241
Energy: 4.666256288369635
Energy: 4.64298125795285
Energy: 4.708825060781848
Energy: 4.642981257958528
Energy: 4.708825060770494
Energy: 4.64298125795285
Energy: 4.708825060781848
Energy: 4.642981257958528

minimum gb energy = 4.576335553829258 eV
minimum distance =  2.16007783136402 Angstroms
sigma value = 401


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

Energy: 5.150897173968182
Energy: 4.897346633049127
Energy: 5.114735824515412
Energy: 4.897346633042799
Energy: 5.150897173961737
Energy: 4.897346633042799
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Energy: 4.927736317886118
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Energy: 5.099758987125208
Energy: 4.923686244203946
Energy: 4.757359373115537
Energy: 5.099821749454307
Energy: 4.757385430212395
Energy: 5.099821749467195
Energy: 4.75735937312198
Energy: 5.099821749480084
Energy: 4.757385430212395
Energy: 4.753931361038139
Energy: 5.165352664531117
Energy: 4.753838461944546
Energy: 5.165352664544005
Energy: 4.753931361031693
Energy: 5.165352664531117
Energy: 4.753838461944546
Energy: 4.777152057666138
Energy: 4.732556452154646
Energy: 4.777152057659694
Energy: 4.73255645216109
Energy: 4.777152057653249
Energy: 4.732556452167535
Energy: 4.777152057659694
Energy: 4.783055882153232
Energy: 4.734429694549907
Energy: 4.783055882146905
Energy: 4.734429694549907
Energy: 4.783055882146905
Energy: 4.734429694549907
Energy: 4.783055882153232
Energy: 5.114735824521857
Energy: 4.897346633049127
Energy: 5.114735824515412
Energy: 4.897346633049127
Energy: 5.114735824521857
Energy: 4.897346633049127
Energy: 5.114735824515412
Energy: 4.654581844237556
Energy: 4.733798704183982
Energy: 4.654581844244
Energy: 4.733718198011606
Energy: 4.654581844250444
Energy: 4.733798704183982
Energy: 4.654581844244

minimum gb energy = 4.654581844237556 eV
minimum distance =  2.16536427001248 Angstroms
sigma value = 311


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

Energy: 4.6847916708101875
Energy: 4.859575138277346
Energy: 4.684791670811674
Energy: 4.859575138278836
Energy: 4.684791670810931
Energy: 4.859575138277346
Energy: 4.684791670810931
Energy: 4.645845892942602
Energy: 4.729384138484978
Energy: 4.645845892939627
Energy: 4.7293841384842334
Energy: 4.645845892944092
Energy: 4.729384138484978
Energy: 4.645845892941859
Energy: 4.596093514010892
Energy: 4.515080283823299
Energy: 4.59609351400866
Energy: 4.515080283823299
Energy: 4.596093514011637
Energy: 4.515080283824044
Energy: 4.596093514009405
Energy: 5.268830314369052
Energy: 4.9146241073149906
Energy: 5.268830314369796
Energy: 4.914624107314245
Energy: 5.268830314368308
Energy: 4.9146241073149906
Energy: 5.268830314372029
Energy: 5.092019097200723
Energy: 5.003593455763923
Energy: 5.092019097199234
Energy: 5.003593455763179
Energy: 5.092019097200723
Energy: 5.003593455763923
Energy: 5.092019097199234
Energy: 4.581761654100792
Energy: 5.231883901265846
Energy: 4.581761654100049
Energy: 5.231883901268822
Energy: 4.581761654100792
Energy: 5.23188390126659
Energy: 4.581761654100049
Energy: 4.586994556538973
Energy: 5.033415985364221
Energy: 4.586994556541205
Energy: 5.033415985364966
Energy: 4.586994556538229
Energy: 5.033415985364221
Energy: 4.586994556539716
Energy: 5.08580136041748
Energy: 4.832658549445381
Energy: 5.085801360419713
Energy: 4.832658549443893
Energy: 5.085801360418224
Energy: 4.832658549446126
Energy: 5.0858013604189685
Energy: 4.93635225392651
Energy: 4.83479633773361
Energy: 4.936352253925767
Energy: 4.83479633773361
Energy: 4.93635225392651
Energy: 4.834796337734354
Energy: 4.936352253923534
Energy: 4.582221135404966
Energy: 5.031625563375814
Energy: 4.582221135404223
Energy: 5.031625563378046
Energy: 4.582221135404223
Energy: 5.031625563375814
Energy: 4.582221135404223
Energy: 4.583449315710902
Energy: 5.23199154980769
Energy: 4.58344931570867
Energy: 5.231991549805457
Energy: 4.58344931571239
Energy: 5.231991549808434
Energy: 4.58344931570867
Energy: 5.092881551350095
Energy: 4.950374886986539
Energy: 5.092881551348607
Energy: 4.950374886988771
Energy: 5.092881551350095
Energy: 4.950374886985795
Energy: 5.092881551347862
Energy: 4.939366415562952
Energy: 4.914076421714029
Energy: 4.939366415563696
Energy: 4.914076421716261
Energy: 4.939366415562208
Energy: 4.914076421713283
Energy: 4.93936641556444
Energy: 4.583105595162436
Energy: 4.522874868437048
Energy: 4.583105595163181
Energy: 4.5228748684325835
Energy: 4.583105595163181
Energy: 4.522874868436304
Energy: 4.583105595163926
Energy: 4.884645671604533
Energy: 5.34137590530565
Energy: 4.884645671607509
Energy: 5.341375905304906
Energy: 4.884645671605277
Energy: 5.341375905307138
Energy: 4.884645671608253
Energy: 4.681501410365859
Energy: 4.8326971747916705
Energy: 4.681501410366603
Energy: 4.832697174790181
Energy: 4.681501410365859
Energy: 4.832697174790925
Energy: 4.681501410367347
Energy: 4.6849125062666115
Energy: 4.726763069999116
Energy: 4.6849125062666115
Energy: 4.726763070000605
Energy: 4.684912506268099
Energy: 4.726763069999862
Energy: 4.6849125062666115
Energy: 4.598998919322591
Energy: 4.511261793845744
Energy: 4.598998919322591
Energy: 4.511261793844255
Energy: 4.598998919323336
Energy: 4.511261793846488
Energy: 4.598998919322591
Energy: 5.350357597377336
Energy: 5.2257803740564
Energy: 4.897820574496215
Energy: 5.2257803740564
Energy: 4.897820574499936
Energy: 5.225780374055657
Energy: 4.897820574494727
Energy: 5.092477601686667
Energy: 5.225311561829572
Energy: 5.092477601686667
Energy: 5.2253115618288275
Energy: 5.092477601687412
Energy: 5.225311561829572
Energy: 5.092477601685923
Energy: 4.580437290586581
Energy: 4.663945930957036
Energy: 4.580437290584349
Energy: 4.663945930958525
Energy: 4.580437290586581
Energy: 4.663945930957036
Energy: 4.580437290584349
Energy: 4.579960272747418
Energy: 5.0303798010234475
Energy: 4.579960272748162
Energy: 5.030379801026425
Energy: 4.579960272746674
Energy: 5.030379801022704
Energy: 4.57996027274965
Energy: 5.087088646425511
Energy: 4.833169454609921
Energy: 5.104855815912306
Energy: 4.8331694546106645
Energy: 4.9204484054368285
Energy: 4.833169454609921
Energy: 4.920448405437572
Energy: 4.936680144435327
Energy: 5.3583660316097905
Energy: 4.936680144435327
Energy: 5.3583660316097905
Energy: 4.936680144435327
Energy: 5.3583660316097905
Energy: 4.936680144433838
Energy: 4.5797361137518315
Energy: 4.512400178298175
Energy: 4.579736113751087
Energy: 4.5124001782996634
Energy: 4.5797361137518315
Energy: 4.512400178298175
Energy: 4.579736113751087
Energy: 4.781085393582181
Energy: 5.234439084376645
Energy: 4.781085393580693
Energy: 5.234439084376645
Energy: 4.781085393580693
Energy: 5.234439084376645
Energy: 4.781085393580693
Energy: 5.184335844186757
Energy: 4.949012748664077
Energy: 5.378939684043752
Energy: 4.949012748663332
Energy: 5.031149185432354
Energy: 4.949012748664077
Energy: 5.0311491854360755
Energy: 4.781076191470087
Energy: 5.2343089274019015
Energy: 4.781076191467855
Energy: 5.234308927398924
Energy: 4.781076191470087
Energy: 5.234308927401157
Energy: 4.781076191467855
Energy: 4.579724880717647
Energy: 4.512415022440781
Energy: 4.579724880715414
Energy: 4.512415022440036
Energy: 4.579724880718391
Energy: 4.512415022440036
Energy: 4.579724880716158
Energy: 4.936662821451591
Energy: 5.358366177684622
Energy: 4.93666282145308
Energy: 5.3583661776861105
Energy: 4.93666282145308
Energy: 5.358366177683878
Energy: 4.936662821453825
Energy: 5.087154276462027
Energy: 4.8331249895634825
Energy: 5.121953256552168
Energy: 4.833124989564228
Energy: 4.918202250639892
Energy: 4.833124989561995
Energy: 4.918202250638403
Energy: 4.579958889377755
Energy: 5.030396234743393
Energy: 4.579958889377755
Energy: 5.030396234740417
Energy: 4.579958889377755
Energy: 5.030396234744138
Energy: 4.579958889377011
Energy: 4.5804127756266215
Energy: 4.663967464749495
Energy: 4.580412775627366
Energy: 4.663967464747262
Energy: 4.5804127756266215
Energy: 4.663967464748751
Energy: 4.580412775627366
Energy: 5.092485649316663
Energy: 5.225302402453732
Energy: 5.092485649315918
Energy: 5.225302402452243
Energy: 5.092485649315175
Energy: 5.225302402453732
Energy: 5.092485649315918
Energy: 5.467443021309744
Energy: 5.22576908032025
Energy: 5.221592177611072
Energy: 5.225769080320993
Energy: 5.221592177611072
Energy: 5.225769080320993
Energy: 5.221592177611817
Energy: 4.598995014518213
Energy: 4.511483854695682
Energy: 4.598995014518958
Energy: 4.511483854699404
Energy: 4.598995014518958
Energy: 4.511483854694939
Energy: 4.598995014520446

minimum gb energy = 4.511261793844255 eV
minimum distance =  2.15874460255449 Angstroms
sigma value = 39


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

Energy: 4.615518493575913
Energy: 4.945760528770794
Energy: 4.615518493575913
Energy: 4.945760528769037
Energy: 4.615518493576791
Energy: 4.945760528769917
Energy: 4.615518493571522
Energy: 4.916593796375308
Energy: 4.407859656203617
Energy: 4.916593796374428
Energy: 4.4078596561984265
Energy: 4.9165937963726725
Energy: 4.407859656199305
Energy: 4.916593796375308
Energy: 4.404876099298047
Energy: 4.712441198409834
Energy: 4.404876099298047
Energy: 4.712441198411591
Energy: 4.40487609929629
Energy: 4.712441198418617
Energy: 4.404876099295412
Energy: 5.084192048423226
Energy: 4.409440903594514
Energy: 5.084192048423226
Energy: 4.409440903593636
Energy: 5.084192048421469
Energy: 4.4094409035918805
Energy: 5.084192048423226
Energy: 4.917121322428445
Energy: 4.412869387447546
Energy: 4.917121322427567
Energy: 4.412869387448424
Energy: 4.91712132243108
Energy: 4.412869387447546
Energy: 4.917121322431958
Energy: 4.993248656960009
Energy: 4.575358252796625
Energy: 4.993248656957375
Energy: 4.575358252798381
Energy: 4.993248656957375
Energy: 4.575358252801016
Energy: 4.993248656958253
Energy: 5.0655575154923245
Energy: 4.5781332394341385
Energy: 4.916853063322889
Energy: 4.578133239433259
Energy: 4.916853063322889
Energy: 4.578133239433259
Energy: 4.916853063324646
Energy: 4.579533034329651
Energy: 4.571515115245402
Energy: 4.579533034330528
Energy: 4.571515115244525
Energy: 4.579533034330528
Energy: 4.571515115243646
Energy: 4.579533034329651
Energy: 5.057655646311754
Energy: 4.580313384439936
Energy: 5.057655646307364
Energy: 4.580313384435546
Energy: 5.057655646305608
Energy: 4.580313384436423
Energy: 5.057655646308241
Energy: 4.401710078598008
Energy: 4.765253068576694
Energy: 4.401710078596252
Energy: 4.765253068574059
Energy: 4.401710078600642
Energy: 4.765253068574059
Energy: 4.401710078598008
Energy: 4.914166502726098
Energy: 4.5769533188634
Energy: 4.914166502727854
Energy: 4.576953318864277
Energy: 4.914166502727854
Energy: 4.576953318866912
Energy: 4.914166502727854
Energy: 4.403692294147935
Energy: 4.40841666773558
Energy: 4.403692294147935
Energy: 4.408416667731189
Energy: 4.403692294151368
Energy: 4.408416667732945
Energy: 4.403692294147935
Energy: 4.637966347378609
Energy: 4.4298821745069334
Energy: 4.637966347395214
Energy: 4.429882174502541
Energy: 4.6379663473917025
Energy: 4.429882174505177
Energy: 4.637966347416293
Energy: 4.401548620771893
Energy: 4.409641954255356
Energy: 4.401548620771893
Energy: 4.409641954254478
Energy: 4.401548620771893
Energy: 4.4096419542579905
Energy: 4.401548620774527
Energy: 5.2698966509546805
Energy: 4.597472140295423
Energy: 5.180727847377388
Energy: 4.597472140298057
Energy: 5.180727847372997
Energy: 4.597472140299815
Energy: 5.180727847372997
Energy: 4.401202647067933
Energy: 4.572969822389007
Energy: 4.401202647065299
Energy: 4.572969822393398
Energy: 4.401202647067933
Energy: 4.572969822389007
Energy: 4.401202647066176
Energy: 5.114175002524334
Energy: 4.574205334972914
Energy: 5.1141750025217
Energy: 4.574205334971158
Energy: 5.114175002526969
Energy: 4.574205334972037
Energy: 5.1141750025234565
Energy: 4.578749568102522
Energy: 4.569843379081914
Energy: 4.578749568105156
Energy: 4.569843379086304
Energy: 4.578749568105156
Energy: 4.5698433790889395
Energy: 4.578749568108669
Energy: 4.595807534949238
Energy: 4.7621068271534535
Energy: 4.595807534945727
Energy: 4.762106827150819
Energy: 4.595807534944849
Energy: 4.762106827142914
Energy: 4.919585990234686
Energy: 4.402346615385367
Energy: 4.7346348319993465
Energy: 4.402346615385367
Energy: 4.734634831996711
Energy: 4.402346615383612
Energy: 4.73463483199759
Energy: 4.402346615386246
Energy: 4.9173973909568245
Energy: 4.4123921902101655
Energy: 4.917397390957703
Energy: 4.412392190211922
Energy: 4.917397390955068
Energy: 4.412392190213678
Energy: 4.91739739095419
Energy: 4.4039262818069
Energy: 4.408142176922467
Energy: 4.403926281805144
Energy: 4.408142176922467
Energy: 4.403926281806021
Energy: 4.4081421769242235
Energy: 4.403926281807778
Energy: 4.593893506992606
Energy: 4.615347242926096
Energy: 4.593893506986458
Energy: 4.61534724292873
Energy: 4.593893506993484
Energy: 4.615347242921705
Energy: 4.904438772396743
Energy: 4.917606014240614
Energy: 4.409353171527482
Energy: 4.917606014238857
Energy: 4.409353171529237
Energy: 4.917606014234466
Energy: 4.409353171523969
Energy: 4.917606014239736
Energy: 4.994791323203036
Energy: 4.575708924449039
Energy: 4.994791323201279
Energy: 4.575708924449918
Energy: 4.9947913231977665
Energy: 4.575708924446404
Energy: 4.994791323200402
Energy: 4.914994452614369
Energy: 4.577000736324814
Energy: 4.914994452612613
Energy: 4.577000736326571
Energy: 4.914994452617004
Energy: 4.577000736322179
Energy: 4.914994452616126
Energy: 4.578847449546117
Energy: 4.89850109081669
Energy: 4.57884744954524
Energy: 4.898501090817569
Energy: 4.578847449547874
Energy: 4.898501090814934
Energy: 4.578847449544361
Energy: 4.919322201787719
Energy: 4.5702570517651635
Energy: 4.919322201785085
Energy: 4.570257051768676
Energy: 4.919322201788598
Energy: 4.570257051773067
Energy: 4.919322201792109
Energy: 4.61551849357767
Energy: 4.945760528769917
Energy: 4.615518493574157
Energy: 4.945760528765525
Energy: 4.615518493571522
Energy: 4.94576052876816
Energy: 4.615518493578548
Energy: 4.916593796377942
Energy: 4.407859656202738
Energy: 4.916593796377064
Energy: 4.407859656203617
Energy: 4.916593796377064
Energy: 4.407859656201859
Energy: 4.916593796375308

minimum gb energy = 4.401202647065299 eV
minimum distance =  2.15103079371936 Angstroms
sigma value = 21


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

Energy: 4.539856557161145
Energy: 4.6156281927
Energy: 4.539856557162211
Energy: 4.6156281927
Energy: 4.539856557161145
Energy: 4.615628192701068
Energy: 4.539856557162211
Energy: 4.376930902522513
Energy: 4.375837769140462
Energy: 4.376930902520382
Energy: 4.375837769142593
Energy: 4.376930902520382
Energy: 4.375837769140462
Energy: 4.376930902519315
Energy: 4.57855411277416
Energy: 4.565202441422761
Energy: 4.57855411277416
Energy: 4.565202441439818
Energy: 4.578554112775225
Energy: 4.565202441421694
Energy: 4.57855411277416
Energy: 4.134928898072094
Energy: 4.452049894021114
Energy: 4.134928898071028
Energy: 4.452049894020047
Energy: 4.134928898071028
Energy: 4.452049894018981
Energy: 4.134928898069962
Energy: 4.231294293657164
Energy: 4.15595148673906
Energy: 4.231294293657164
Energy: 4.155951486737994
Energy: 4.231294293657164
Energy: 4.155951486737994
Energy: 4.231294293657164
Energy: 4.22837731982164
Energy: 4.520536267286715
Energy: 4.228377319822706
Energy: 4.52053626728778
Energy: 4.22837731982164
Energy: 4.520536267286715
Energy: 4.228377319822706
Energy: 4.134831287393925
Energy: 4.382232345659303
Energy: 4.134831287394992
Energy: 4.3822323456657
Energy: 4.134831287392859
Energy: 4.382232345690172
Energy: 4.134831287394992
Energy: 4.146750004905343
Energy: 4.469997601748258
Energy: 4.146750004904278
Energy: 4.469997601749323
Energy: 4.146750004905343
Energy: 4.469997601748258
Energy: 4.146750004904278
Energy: 4.136118396584428
Energy: 4.367560805296276
Energy: 4.136118396582296
Energy: 4.367560805295209
Energy: 4.136118396583362
Energy: 4.367560805296276
Energy: 4.136118396583362
Energy: 4.135023650198149
Energy: 4.516849269492793
Energy: 4.135023650197081
Energy: 4.516849269491726
Energy: 4.135023650199214
Energy: 4.516849269491726
Energy: 4.135023650197081
Energy: 4.134870950622543
Energy: 4.461418592859611
Energy: 4.13487095062361
Energy: 4.461418592859611
Energy: 4.134870950621478
Energy: 4.461418592860677
Energy: 4.13487095062361
Energy: 4.14857764467716
Energy: 4.156439052786258
Energy: 4.148577644676095
Energy: 4.1564390527873245
Energy: 4.14857764467716
Energy: 4.1564390527873245
Energy: 4.148577644676095
Energy: 4.13534198231214
Energy: 4.3693980674163875
Energy: 4.13534198231747
Energy: 4.369398067415322
Energy: 4.135341982313206
Energy: 4.3693980674163875
Energy: 4.135341982316404
Energy: 4.375024233526276
Energy: 4.565066802438704
Energy: 4.37502423352841
Energy: 4.565066802437637
Energy: 4.375024233525211
Energy: 4.565066802437637
Energy: 4.375024233527344
Energy: 4.342528594543252
Energy: 4.461750447981686
Energy: 4.342528594543252
Energy: 4.46175044798062
Energy: 4.342528594542186
Energy: 4.461750447983818
Energy: 4.342528594543252
Energy: 4.359179533916822
Energy: 4.320695328208714
Energy: 4.359179533915756
Energy: 4.320695328208714
Energy: 4.359179533916822
Energy: 4.320695328208714
Energy: 4.3591795339146895
Energy: 4.378034489849974
Energy: 4.390650786117971
Energy: 4.378034489853173
Energy: 4.390650786116905
Energy: 4.378034489851041
Energy: 4.390650786117971
Energy: 4.378034489852107
Energy: 4.377258395046077
Energy: 4.564928762719381
Energy: 4.377258395046077
Energy: 4.564928762730042
Energy: 4.377258395046077
Energy: 4.564928762736438
Energy: 4.377258395046077
Energy: 4.152810350326335
Energy: 4.462242501219542
Energy: 4.1528103503231355
Energy: 4.462242501219542
Energy: 4.152810350326335
Energy: 4.462242501219542
Energy: 4.152810350324202
Energy: 4.146002694727858
Energy: 4.154801488392605
Energy: 4.146002694726791
Energy: 4.154801488394739
Energy: 4.146002694726791
Energy: 4.154801488393673
Energy: 4.146002694727858
Energy: 4.134888553386725
Energy: 4.367994395887445
Energy: 4.13488855338566
Energy: 4.367994395887445
Energy: 4.13488855338566
Energy: 4.367994395887445
Energy: 4.13488855338566
Energy: 4.135515419737844
Energy: 4.381187281214682
Energy: 4.135515419737844
Energy: 4.381187281215748
Energy: 4.135515419737844
Energy: 4.381187281214682
Energy: 4.135515419737844
Energy: 4.136359642163303
Energy: 4.461450732705939
Energy: 4.298657617301964
Energy: 4.4614507327070045
Energy: 4.09863513523546
Energy: 4.4614507327070045
Energy: 4.098635135234394
Energy: 4.136166973662992
Energy: 4.154948202193518
Energy: 4.136166973661926
Energy: 4.154948202192452
Energy: 4.136166973662992
Energy: 4.154948202194585
Energy: 4.136166973661926
Energy: 4.135137756928478
Energy: 4.480883139083781
Energy: 4.135137756931677
Energy: 4.480883139083781
Energy: 4.135137756929544
Energy: 4.480883139083781
Energy: 4.135137756932742

minimum gb energy = 4.098635135234394 eV
minimum distance =  2.18977809747438 Angstroms
sigma value = 113


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

Energy: 4.0788337693456524
Energy: 4.188635010739511
Energy: 4.078833769351602
Energy: 4.188635010739511
Energy: 4.078833769351602
Energy: 4.188635010739511
Energy: 4.078833769357553
Energy: 4.167433203387084
Energy: 3.844903765689784
Energy: 4.167433203387084
Energy: 3.844903765689784
Energy: 4.167433203393034
Energy: 3.8449037656838345
Energy: 4.167433203387084
Energy: 3.9909026454044114
Energy: 3.945545897231052
Energy: 3.9909026454103604
Energy: 3.945545897231052
Energy: 3.9909026454044114
Energy: 3.945545897231052
Energy: 3.9909026454044114
Energy: 3.94913896325356
Energy: 3.880040591386808
Energy: 3.9491389632595095
Energy: 3.880040591386808
Energy: 3.94913896325356
Energy: 3.880040591386808
Energy: 3.9491389632595095
Energy: 3.889714641396668
Energy: 4.02069547596541
Energy: 3.889714641396668
Energy: 4.02069547596541
Energy: 3.889714641396668
Energy: 4.02069547596541
Energy: 3.889714641396668
Energy: 3.9173419283847783
Energy: 3.961816337072229
Energy: 3.917341928390728
Energy: 3.961816337072229
Energy: 3.9173419283847783
Energy: 3.961816337072229
Energy: 3.917341928390728
Energy: 3.778762459989304
Energy: 3.89360533507333
Energy: 3.778762459995146
Energy: 3.8936053350792803
Energy: 3.778762459989304
Energy: 3.8936053350792803
Energy: 3.778762459995146
Energy: 3.8588863385731065
Energy: 3.82046722601892
Energy: 3.8588863385731065
Energy: 3.82046722601892
Energy: 3.8588863385731065
Energy: 3.82046722601892
Energy: 3.858886338579057
Energy: 3.8220945306172927
Energy: 3.8655274836216367
Energy: 3.8220945306113423
Energy: 3.8655274836156863
Energy: 3.8220945306172927
Energy: 3.8655274836156863
Energy: 3.8220945306113423
Energy: 3.9492103609391176
Energy: 3.781378183030489
Energy: 3.9492103609391176
Energy: 3.781378183030489
Energy: 3.9492103609391176
Energy: 3.781378183030489
Energy: 3.9492103609391176
Energy: 3.7509153306544643
Energy: 3.768123481660122
Energy: 3.7509153306544643
Energy: 3.7681234816541727
Energy: 3.7509153306544643
Energy: 3.768123481660122
Energy: 3.7509153306544643
Energy: 3.823880138054332
Energy: 3.8453892476734954
Energy: 3.823880138054332
Energy: 3.8453892476734954
Energy: 3.823880138054332
Energy: 3.8453892476734954
Energy: 3.823880138054332
Energy: 3.663591199994063
Energy: 3.8955141610586757
Energy: 3.663591200000013
Energy: 3.8955141610467763
Energy: 3.663591199994063
Energy: 3.895514161040826
Energy: 3.663591200000013
Energy: 3.8592038278329963
Energy: 3.7802100491423682
Energy: 3.8592038278329963
Energy: 3.7802100491304684
Energy: 3.859203827827046
Energy: 3.7802100491423682
Energy: 3.8592038278329963
Energy: 3.8201460453166622
Energy: 3.7286453262990347
Energy: 3.8201460453166622
Energy: 3.728645326304985
Energy: 3.8201460453166622
Energy: 3.7286453262990347
Energy: 3.8201460453166622
Energy: 3.6840965421744145
Energy: 3.8105757811389207
Energy: 3.6840965421684646
Energy: 3.8105757806096983
Energy: 3.6840965421744145
Energy: 3.81057578066909
Energy: 3.6840965421684646
Energy: 3.671001624500085
Energy: 3.8185667522880338
Energy: 3.671001624500085
Energy: 3.8185667522880338
Energy: 3.671001624500085
Energy: 3.8185667522880338
Energy: 3.671001624500085
Energy: 3.7263979024745284
Energy: 3.690503802774176
Energy: 3.7263979024745284
Energy: 3.690503802774176
Energy: 3.7263979024745284
Energy: 3.690503802774176
Energy: 3.726397902480478
Energy: 3.8632009922440482
Energy: 3.728736806543707
Energy: 3.8632009922440482
Energy: 3.7287368065496573
Energy: 3.8632009922440482
Energy: 3.7287368065377575
Energy: 3.8632009922440482
Energy: 3.73407823589425
Energy: 3.756163412803582
Energy: 3.7340782359061504
Energy: 3.7561634128095327
Energy: 3.73407823589425
Energy: 3.756163412803582
Energy: 3.7340782359061504
Energy: 3.8212169300853813
Energy: 3.7633250420249618
Energy: 3.8212169300853813
Energy: 3.7633250420309117
Energy: 3.8212169300853813
Energy: 3.7633250420249618
Energy: 3.821216930079431
Energy: 3.7370333684252737
Energy: 3.7376842804787347
Energy: 3.7370333684252737
Energy: 3.737684280472785
Energy: 3.7370333684252737
Energy: 3.7376842804787347
Energy: 3.7370333684252737
Energy: 3.861072054646433
Energy: 3.795711763279509
Energy: 3.861072054646433
Energy: 3.7957117632735584
Energy: 3.861072054646433
Energy: 3.795711763279509
Energy: 3.861072054646433
Energy: 3.724604475463133
Energy: 3.8889965166077505
Energy: 3.724604475457183
Energy: 3.8889965165958507
Energy: 3.724604475457183
Energy: 3.8889965165958507
Energy: 3.724604475451233
Energy: 3.7765235825734766
Energy: 3.883019309597461
Energy: 3.7765235825853765
Energy: 3.8830193096034114
Energy: 3.776523582591327
Energy: 3.883019309597461
Energy: 3.7765235825972763
Energy: 3.836196545798855
Energy: 3.7963167493666132
Energy: 3.836196545793013
Energy: 3.7963167493666132
Energy: 3.8361965458048046
Energy: 3.796316749372564
Energy: 3.836196545798855
Energy: 4.137419348047413
Energy: 3.881814060702997
Energy: 4.137419348047413
Energy: 3.8818140607089475
Energy: 4.137419348047413
Energy: 3.881814060702997
Energy: 4.137419348047413
Energy: 3.8732693219438046
Energy: 3.9792779922750707
Energy: 3.873269321937855
Energy: 3.9792779914484595
Energy: 3.8732693219438046
Energy: 3.9792779922750707
Energy: 3.873269321937855
Energy: 3.9535485405306714
Energy: 3.9267609771712313
Energy: 3.9535485405425717
Energy: 3.92676097715944
Energy: 3.953548540506871
Energy: 3.9267609771712313
Energy: 3.9535485405009214
Energy: 3.918123162239722
Energy: 3.796335685532476
Energy: 3.918123162245671
Energy: 3.7963356855265262
Energy: 3.918123162239722
Energy: 3.796335685532476
Energy: 3.918123162245671
Energy: 3.8735818133592663
Energy: 3.8809022986327295
Energy: 3.8735818133592663
Energy: 3.8809022986327295
Energy: 3.8735818133592663
Energy: 3.8809022986327295
Energy: 3.8735818133592663
Energy: 3.724293232319922
Energy: 3.8486625780404706
Energy: 3.724293232319922
Energy: 3.8486625780345207
Energy: 3.7242932323258726
Energy: 3.8486625780404706
Energy: 3.724293232319922
Energy: 3.733865145050757
Energy: 3.9621518878088855
Energy: 3.733865145050757
Energy: 3.962151887814836
Energy: 3.733865145050757
Energy: 3.9621518878088855
Energy: 3.7338651450567064
Energy: 3.707604347451152
Energy: 3.7381517546152634
Energy: 3.7076043474571025
Energy: 3.738151754609313
Energy: 3.707604347451152
Energy: 3.7381517546152634
Energy: 3.7076043474571025
Energy: 3.8607711032719227
Energy: 3.825637738027927
Energy: 3.8607711032659733
Energy: 3.825637738027927
Energy: 3.8607711032719227
Energy: 3.825637738027927
Energy: 3.8607711032719227
Energy: 3.724907974621901
Energy: 3.72294461122478
Energy: 3.7249079746159506
Energy: 3.7229446112545306
Energy: 3.7249079746278504
Energy: 3.72294461126048
Energy: 3.7249079746159506
Energy: 3.804119891594879
Energy: 3.79595578927434
Energy: 3.804119891606779
Energy: 3.79595578927434
Energy: 3.8041198916008288
Energy: 3.79595578927434
Energy: 3.804119891606779
Energy: 3.699024155543576
Energy: 3.692240903068129
Energy: 3.699024155543576
Energy: 3.6922409030562293
Energy: 3.699024155543576
Energy: 3.692240903068129
Energy: 3.699024155543576
Energy: 3.866226166254051
Energy: 3.837368899882258
Energy: 3.866226166260001
Energy: 3.837368899882258
Energy: 3.866226166254051
Energy: 3.837368899882258
Energy: 3.866226166260001
Energy: 3.6651140862848903
Energy: 3.8042838681857276
Energy: 3.665114086278941
Energy: 3.804283868191678
Energy: 3.6651140862908402
Energy: 3.8042838681738282
Energy: 3.665114086278941
Energy: 3.7136751459843356
Energy: 3.7927273610450967
Energy: 3.713675145978385
Energy: 3.7927273610510457
Energy: 3.7136751459843356
Energy: 3.7927273610391463
Energy: 3.713675145978385
Energy: 3.746461551417802
Energy: 3.731512989493863
Energy: 3.7464615514118518
Energy: 3.731512989487912
Energy: 3.746461551417802
Energy: 3.731512989493863
Energy: 3.746461551417802
Energy: 3.6798818371881192
Energy: 3.8083106581326467
Energy: 3.6798818371821698
Energy: 3.808310658180246
Energy: 3.6798818371881192
Energy: 3.8083106581326467
Energy: 3.6798818371821698
Energy: 3.6713420864011814
Energy: 3.7605596064971634
Energy: 3.671342086389282
Energy: 3.7605596064971634
Energy: 3.6713420864011814
Energy: 3.7605596064971634
Energy: 3.671342086395232
Energy: 3.730049775469935
Energy: 3.7474040822419665
Energy: 3.730049775469935
Energy: 3.747404082236016
Energy: 3.730049775469935
Energy: 3.747404082236016
Energy: 3.730049775469935

minimum gb energy = 3.663591199994063 eV
minimum distance =  2.17689752441892 Angstroms
sigma value = 365


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

Energy: 1.4294001675378727
Energy: 1.417291780963821
Energy: 1.429400167539214
Energy: 1.4172917809624797
Energy: 1.4294001675365313
Energy: 1.4172917809624797
Energy: 1.429400167539214
Energy: 9.372242916214724
Energy: 4.041082556234672
Energy: 8.44251252025274
Energy: 4.04108255623333
Energy: 8.442512520251398
Energy: 4.041082556234672
Energy: 8.44251252025274
Energy: 1.4294001675405559
Energy: 1.4172917809624797
Energy: 1.4294001675365313
Energy: 1.4172917809611383
Energy: 1.429400167539214
Energy: 1.4172917809624797
Energy: 1.4294001675378727
Energy: 9.747838666699602
Energy: 4.041082556234672
Energy: 9.747838666702284
Energy: 4.04108255623333
Energy: 7.459661532975198
Energy: 4.04108255623333
Energy: 7.459661532973855
Energy: 1.429400167539214
Energy: 1.4172917809611383
Energy: 1.4294001675365313
Energy: 1.417291780963821
Energy: 1.429400167539214
Energy: 1.4172917809611383
Energy: 1.4294001675365313
Energy: 8.442512520251398
Energy: 4.041082556234672
Energy: 8.276573438559828
Energy: 4.041082556234672
Energy: 7.459661532975198
Energy: 4.041082556234672
Energy: 7.459661532971173
Energy: 1.4294001675378727
Energy: 1.4172917809611383
Energy: 1.4294001675405559
Energy: 1.4172917809611383
Energy: 1.4294001675378727
Energy: 1.4172917809611383
Energy: 1.429400167539214
Energy: 8.442512520251398
Energy: 4.041082556234672
Energy: 8.442512520251398
Energy: 4.041082556234672
Energy: 8.442512520251398
Energy: 4.041082556234672
Energy: 8.442512520251398
Energy: 1.429400167539214
Energy: 1.417291780963821
Energy: 1.4294001675378727
Energy: 1.4172917809624797
Energy: 1.429400167539214
Energy: 1.417291780963821
Energy: 1.4294001675378727
Energy: 8.27657343855446
Energy: 4.041082556234672
Energy: 8.276573438561169
Energy: 4.041082556234672
Energy: 7.459661532972515
Energy: 4.041082556234672
Energy: 7.459661532975198
Energy: 1.4294001675405559
Energy: 1.4172917809611383
Energy: 1.4294001675378727
Energy: 1.4172917809624797
Energy: 1.4294001675405559
Energy: 1.4172917809597967
Energy: 1.429400167539214
Energy: 7.459661532979222
Energy: 4.041082556234672
Energy: 7.459661532976538
Energy: 4.041082556234672
Energy: 7.459661532973855
Energy: 4.041082556234672
Energy: 7.4596615329698315
Energy: 1.4294001675378727
Energy: 1.4172917809624797
Energy: 1.429400167539214
Energy: 1.4172917809624797
Energy: 1.4294001675365313
Energy: 1.4172917809624797
Energy: 1.429400167539214
Energy: 7.45966153297788
Energy: 4.041082556236013
Energy: 7.459661532973855
Energy: 4.041082556236013
Energy: 7.45966153297788
Energy: 4.041082556236013
Energy: 7.459661532976538
Energy: 1.4294001675405559
Energy: 1.4172917809624797
Energy: 1.4294001675365313
Energy: 1.4172917809597967
Energy: 1.4294001675405559
Energy: 1.4172917809624797
Energy: 1.4294001675378727
Energy: 7.459661532973855
Energy: 4.041082556234672
Energy: 7.459661532975198
Energy: 4.041082556234672
Energy: 7.459661532971173
Energy: 4.041082556234672
Energy: 7.45966153297788
Energy: 1.429400167539214
Energy: 1.4172917809611383
Energy: 1.4294001675378727
Energy: 1.417291780963821
Energy: 1.4294001675378727
Energy: 1.4172917809624797
Energy: 1.4294001675365313
Energy: 7.459661532971173
Energy: 4.041082556236013
Energy: 7.459661532973855
Energy: 4.041082556236013
Energy: 7.459661532973855
Energy: 4.041082556237354
Energy: 7.459661532973855
Energy: 1.4294001675378727
Energy: 1.4172917809611383
Energy: 1.429400167539214
Energy: 1.4172917809611383
Energy: 1.4294001675378727
Energy: 1.4172917809611383
Energy: 1.4294001675405559
Energy: 7.459661532973855
Energy: 4.041082556236013
Energy: 7.459661532976538
Energy: 4.041082556236013
Energy: 7.459661532979222
Energy: 4.041082556236013
Energy: 7.459661532979222

minimum gb energy = 1.4172917809597967 eV
minimum distance =  2.13563836733834 Angstroms
sigma value = 23