Model name: model_name=Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_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=3.149100035429001
cohesive_energy=6.880871308375725
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: 0.021465444047007107
Energy: 1.2344677310515209
Energy: 0.021465444047007107
Energy: 1.2344677310515209
Energy: 0.021465444047007107
Energy: 1.2344677310505086
Energy: 0.021465444047007107
Energy: 0.022059425795630687
Energy: 1.0404477280572921
Energy: 0.022059425780146334
Energy: 1.039412176679666
Energy: 0.022059425799267448
Energy: 1.0338264509179456
Energy: 0.02205942580091711
Energy: 1.0680944005210502
Energy: 0.9155514011292917
Energy: 1.9514334639843067
Energy: 0.9155514011289541
Energy: 0.02182501961054828
Energy: 0.9155514011289541
Energy: 0.02182501981634393
Energy: 0.022059425793681083
Energy: 1.045149713711609
Energy: 0.022059425791019122
Energy: 1.0451916748518342
Energy: 0.02205942578213343
Energy: 1.0451540768595144
Energy: 0.022059425794993318
Energy: 0.021465444047007107
Energy: 1.2344677310544827
Energy: 0.021465444047007107
Energy: 1.2344677310541452
Energy: 0.021465444047007107
Energy: 1.2344677310505086
Energy: 0.021465444047007107
Energy: 0.022059425799267448
Energy: 1.0325193959945207
Energy: 0.022059425812802194
Energy: 1.0301061568593262
Energy: 0.022059425800279742
Energy: 1.0337159076501679
Energy: 0.02205942580387901

minimum gb energy = 0.021465444047007107 eV
minimum distance =  2.72379279703894 Angstroms
sigma value = 5


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

Energy: 2.254951418862635
Energy: 2.7851468634034218
Energy: 2.254951420268788
Energy: 2.785112628728976
Energy: 2.2549513815381994
Energy: 2.7850045702606288
Energy: 2.2549513913326087
Energy: 2.182124668451988
Energy: 2.061086431246507
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Energy: 2.061078282943881
Energy: 2.179800427424775
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Energy: 2.007180088669988
Energy: 2.0226474522867757
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Energy: 2.0616730194042154
Energy: 2.0177780940321646
Energy: 2.0663779649839538
Energy: 2.0177981255806894
Energy: 2.0614082327469423
Energy: 2.017731634691875
Energy: 2.00012956334352
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Energy: 2.043142108423181
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Energy: 2.1967456184621836
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Energy: 2.22048381692084
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Energy: 2.075928560009636
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Energy: 2.2744580794461697
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Energy: 2.2467613904608403
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Energy: 2.246474184265087
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Energy: 2.1361622535493083
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Energy: 2.1923802547216673
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Energy: 2.193587483754205
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Energy: 2.1241021446598944
Energy: 2.254674610938941
Energy: 2.123851760808881
Energy: 2.2463772862229914
Energy: 2.1240772852220062
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Energy: 2.1226351382680764
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Energy: 2.146789342704874
Energy: 2.198380790063098
Energy: 2.146789342463101
Energy: 2.1983807377346634
Energy: 2.146789342725028
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Energy: 2.142134766645264
Energy: 2.073981668607034
Energy: 2.1420045162679293
Energy: 2.0739818502133915
Energy: 2.1421396057915474
Energy: 2.012614746825785
Energy: 1.948048978347881
Energy: 2.012614746443008
Energy: 1.948048978347881
Energy: 2.012614743973244
Energy: 1.948048978347881
Energy: 2.0126147464551005
Energy: 2.2267572029762506
Energy: 2.075591740207433
Energy: 2.2267558948502586
Energy: 2.0755903624686898
Energy: 2.226749708819179
Energy: 2.075591647025146
Energy: 2.2267559051241834
Energy: 2.092563732527276
Energy: 2.037128924180164
Energy: 2.092563638797024
Energy: 2.019254132801978
Energy: 2.0925636816049216
Energy: 2.12657410259759
Energy: 2.092563677789466
Energy: 2.1126525935494223
Energy: 2.176721971979853
Energy: 2.105889004533241
Energy: 2.168965536990888
Energy: 2.104801437695938
Energy: 2.1758510568098073
Energy: 2.1054125594837245
Energy: 2.049106975981294
Energy: 2.0753932018538515
Energy: 2.049106976126402
Energy: 2.075393201761217
Energy: 2.0491069760699707
Energy: 2.075393201922375
Energy: 2.049106976170667
Energy: 2.0420666624614685
Energy: 2.0814857405719738
Energy: 2.0420616618215006
Energy: 2.081485740241597
Energy: 2.0420669981160153
Energy: 2.0814857404229086
Energy: 2.0420622852944184
Energy: 2.011779343727258
Energy: 2.063162672246821
Energy: 2.0105486541152082
Energy: 2.063162672677894
Energy: 2.0105450568221372
Energy: 2.0631626721058174
Energy: 2.0107181185702125
Energy: 2.057037859844599
Energy: 2.0577041836591636
Energy: 2.057038093783495
Energy: 2.0577041844448707
Energy: 2.057037785538124
Energy: 2.0577042371600394
Energy: 2.0570387511723545

minimum gb energy = 1.948048978347881 eV
minimum distance =  2.42999814906159 Angstroms
sigma value = 401


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

Energy: 2.438518325202319
Energy: 2.1727464798620146
Energy: 2.282703086781515
Energy: 2.172746263545637
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Energy: 2.1293791874527224
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Energy: 2.299574394846936
Energy: 2.1498859396826075
Energy: 2.3003668516748563
Energy: 2.1315805251005675
Energy: 2.2995743948743876
Energy: 2.149885939371152
Energy: 2.0395015622321657
Energy: 2.23588822227681
Energy: 2.0357970525197917
Energy: 2.235888175546637
Energy: 2.0395015717103697
Energy: 2.235888226225833
Energy: 2.0357970537399117
Energy: 2.0983927802067726
Energy: 2.174299297294758
Energy: 2.044640735177635
Energy: 2.1742993019851533
Energy: 2.0983927800796613
Energy: 2.174299301523293
Energy: 2.0417839252838186
Energy: 2.044673794713831
Energy: 2.0369068705812636
Energy: 2.044673794600446
Energy: 2.0369068705881688
Energy: 2.0446737946923688
Energy: 2.036906870581763
Energy: 2.0446737943438933
Energy: 2.003466068432577
Energy: 2.0962334737993418
Energy: 2.0034660684755847
Energy: 2.0962334166736496
Energy: 2.00346606847467
Energy: 2.0962334751151284
Energy: 2.0034660684906425
Energy: 2.28270009931439
Energy: 2.172745362227564
Energy: 2.282700028325981
Energy: 2.1727452701045493
Energy: 2.282700213320204
Energy: 2.1727454294420614
Energy: 2.2827003654840725
Energy: 2.0517568627875913
Energy: 2.092427039075181
Energy: 2.051756862788007
Energy: 2.111271974387995
Energy: 2.051756862802648
Energy: 2.0925876591688874
Energy: 2.0517568627962426

minimum gb energy = 2.0034660682285996 eV
minimum distance =  2.43927292403948 Angstroms
sigma value = 311


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

Energy: 2.2041187932381265
Energy: 2.2552743778710247
Energy: 2.144799049073664
Energy: 2.365266512275691
Energy: 2.204118789717384
Energy: 2.255274378034226
Energy: 2.144799049063098
Energy: 2.097624097951108
Energy: 1.949114389533607
Energy: 2.0565814625110623
Energy: 2.0632349283322036
Energy: 2.0976240979553347
Energy: 1.9494432862957514
Energy: 2.0566362789560606
Energy: 2.0877532880222183
Energy: 2.1704104172548546
Energy: 2.0511093515088996
Energy: 2.1720113233562444
Energy: 2.0877532880216902
Energy: 2.170410417252741
Energy: 2.0511172370343034
Energy: 2.3205202193803114
Energy: 2.1877803580857385
Energy: 2.257353997131488
Energy: 2.1878101195381547
Energy: 2.3205202193718586
Energy: 2.187780169103549
Energy: 2.2573539829573126
Energy: 2.2874534188808133
Energy: 2.1903313352560163
Energy: 2.3033911587943545
Energy: 2.1905795846332783
Energy: 2.2874537090897835
Energy: 2.1905775450211253
Energy: 2.303391158747863
Energy: 2.086645904416836
Energy: 2.2941657185934576
Energy: 2.0866459057164435
Energy: 2.2890344008450794
Energy: 2.0866459050753567
Energy: 2.294175628312705
Energy: 2.086645899449181
Energy: 2.0923850825934847
Energy: 2.3069076714855723
Energy: 2.092385270397002
Energy: 2.3026335745431368
Energy: 2.0923853845084364
Energy: 2.3069076716223575
Energy: 2.0923846045757135
Energy: 2.3752219456249213
Energy: 2.214564986570862
Energy: 2.4031795055977785
Energy: 2.2140136888413404
Energy: 2.3752216302196256
Energy: 2.214564989352299
Energy: 2.403179490073757
Energy: 2.341065024141674
Energy: 2.2235625620582113
Energy: 2.3299253497867802
Energy: 2.22127483622028
Energy: 2.3410649371255707
Energy: 2.223561813957696
Energy: 2.220533080260114
Energy: 2.018961017246895
Energy: 2.1868357974843593
Energy: 2.008894156232225
Energy: 2.187968683740447
Energy: 2.0189610172516494
Energy: 2.1868355177577925
Energy: 2.008894169043971
Energy: 2.076140745124632
Energy: 2.280594356456166
Energy: 2.034215056662156
Energy: 2.292456068244492
Energy: 2.076140730185263
Energy: 2.2805950519054337
Energy: 2.0342154828688455
Energy: 2.26690008776525
Energy: 2.2582049929500507
Energy: 2.266900086224826
Energy: 2.262425875480241
Energy: 2.266900088594321
Energy: 2.258204992954805
Energy: 2.2669000877678913
Energy: 2.207242946044296
Energy: 2.141754042240812
Energy: 2.2072429463927925
Energy: 2.1417540421441785
Energy: 2.2072429475070576
Energy: 2.141754042194896
Energy: 2.2072429457353273
Energy: 2.0494086466759294
Energy: 2.1000333278148946
Energy: 2.0494086345960443
Energy: 2.1000333278407823
Energy: 2.049408575868737
Energy: 2.1000333277942906
Energy: 2.049408565738528
Energy: 2.1157233400192816
Energy: 2.020328317146304
Energy: 2.213916611631176
Energy: 2.017858690902241
Energy: 2.1086753609563966
Energy: 2.021015515593446
Energy: 2.213916965488184
Energy: 2.0806596216059807
Energy: 2.202087654689551
Energy: 2.1585557968312417
Energy: 2.202087418443588
Energy: 2.0806596216033393
Energy: 2.202087473852978
Energy: 2.159582623950051
Energy: 2.0788269532684027
Energy: 2.0379086538665176
Energy: 2.0855371970955767
Energy: 2.0201488435825894
Energy: 2.0788267299741405
Energy: 2.0379086600075604
Energy: 2.0854698129929226
Energy: 2.067301856087163
Energy: 2.0072793172662404
Energy: 2.0474984335501296
Energy: 2.001078323128253
Energy: 2.067301856055465
Energy: 2.0072793172678254
Energy: 2.0474984281748076
Energy: 2.335319567038076
Energy: 2.297882225486337
Energy: 2.3623988453787894
Energy: 2.3009233332430132
Energy: 2.335313656810918
Energy: 2.2978822505379517
Energy: 2.3623988542579473
Energy: 2.2551411531503085
Energy: 2.335195380272474
Energy: 2.2548549017637733
Energy: 2.357860423891745
Energy: 2.2551608376603456
Energy: 2.3351953752815735
Energy: 2.254853850337223
Energy: 2.1170300294234905
Energy: 2.060264113042781
Energy: 2.1170301697282294
Energy: 2.060264112266014
Energy: 2.116967043565172
Energy: 2.0602641119544036
Energy: 2.116966740843339
Energy: 2.0816776552588507
Energy: 2.107875310279768
Energy: 2.0816716696217674
Energy: 2.09025290800633
Energy: 2.0816789144059786
Energy: 2.10786647217876
Energy: 2.0816776081017476
Energy: 2.5144275161049805
Energy: 2.2491419450880623
Energy: 2.368360863052367
Energy: 2.3333642809997555
Energy: 2.5144275161023386
Energy: 2.249141945100742
Energy: 2.3683607641728917
Energy: 2.2403752022552674
Energy: 2.2454769578046405
Energy: 2.2190892070124546
Energy: 2.339438060988775
Energy: 2.240291928547622
Energy: 2.2454851460640777
Energy: 2.2232293554758424
Energy: 2.0921021980905894
Energy: 2.1071924010194896
Energy: 2.0284824354411617
Energy: 2.150430460385826
Energy: 2.0921021980911174
Energy: 2.1071924007649376
Energy: 2.028482435436407
Energy: 2.2448181140118684
Energy: 2.06701895495722
Energy: 2.2436528458073934
Energy: 2.235839909013351
Energy: 2.25157327450308
Energy: 2.109838518279346
Energy: 2.249166190479693
Energy: 2.2759072184963247
Energy: 2.1610863166580705
Energy: 2.275906932936578
Energy: 2.1610862995144258
Energy: 2.270349792507191
Energy: 2.16108653975431
Energy: 2.270311646190276
Energy: 2.210726017315964
Energy: 2.3203644238238303
Energy: 2.2123651934546564
Energy: 2.3034303351417154
Energy: 2.2097068237973443
Energy: 2.3209348972717225
Energy: 2.2103150651018764
Energy: 2.083521961851069
Energy: 2.0576441338701503
Energy: 2.083521961922872
Energy: 2.0576441351955976
Energy: 2.0835219606486235
Energy: 2.0576441359486393
Energy: 2.0835219613536364
Energy: 2.232538482695038
Energy: 2.131430947077206
Energy: 2.268680022550066
Energy: 2.1278181181114277
Energy: 2.2369997719149692
Energy: 2.1264538042562355
Energy: 2.2424208362632236
Energy: 2.2282123572418775
Energy: 2.1954383800744153
Energy: 2.2345504335644693
Energy: 2.19764127213278
Energy: 2.2282124790844406
Energy: 2.195438379087426
Energy: 2.2345501115718966
Energy: 2.047974132003969
Energy: 2.1999143004779236
Energy: 2.0451318891876555
Energy: 2.201140618466676
Energy: 2.0479741311342177
Energy: 2.199914425375927
Energy: 2.0451318899369992
Energy: 2.03206711595232
Energy: 2.0232012346357933
Energy: 2.02232956915513
Energy: 2.0223355032314574
Energy: 2.0320671064109908
Energy: 2.023201234417167
Energy: 2.0223295697096213
Energy: 2.231995426805844
Energy: 2.3395190174567464
Energy: 2.2307914864769947
Energy: 2.331506685647918
Energy: 2.229370782129162
Energy: 2.3395190190642183
Energy: 2.2295088240337315
Energy: 2.18598998623653
Energy: 2.2711797104306877
Energy: 2.186356004252462
Energy: 2.2770152466010485
Energy: 2.1915528528278228
Energy: 2.2594384268496297
Energy: 2.186407413344663
Energy: 2.0671228377060804
Energy: 2.1073606131760347
Energy: 2.067122065400456
Energy: 2.1073606136898455
Energy: 2.0671214463665453
Energy: 2.1073606120786756
Energy: 2.0671220168639697

minimum gb energy = 1.949114389533607 eV
minimum distance =  2.36789055092331 Angstroms
sigma value = 39


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

Energy: 2.0929772467577163
Energy: 2.1266891089434528
Energy: 2.0929772467085157
Energy: 2.1266891089453233
Energy: 2.0929772466841987
Energy: 2.1266891089503113
Energy: 2.0929772472339114
Energy: 2.19324432895565
Energy: 1.9436974629704864
Energy: 2.193244328954403
Energy: 1.9436973493885192
Energy: 2.1932443289593913
Energy: 1.9436973141119915
Energy: 2.19324432895565
Energy: 2.040732414261003
Energy: 1.9138899329456467
Energy: 2.0408314360832445
Energy: 1.9138899329830577
Energy: 2.0408059204072466
Energy: 1.913889932946894
Energy: 2.040798449214397
Energy: 2.1730418627338914
Energy: 1.921230192794728
Energy: 2.1730418646989826
Energy: 1.9212302037568507
Energy: 2.173041866310031
Energy: 1.9212301968688286
Energy: 2.173041875988904
Energy: 2.163094529744139
Energy: 1.9349812335382952
Energy: 2.1630945297391513
Energy: 1.9349812335432834
Energy: 2.163094529704858
Energy: 1.9349812335445304
Energy: 2.1630945297503743
Energy: 2.1699000264686115
Energy: 1.985202640693844
Energy: 2.169900026504775
Energy: 1.9852026406832441
Energy: 2.1699000264742234
Energy: 1.9852026407468426
Energy: 2.1699000264947994
Energy: 2.3909876823064335
Energy: 1.9162475650879136
Energy: 2.399849792507458
Energy: 1.9162475650904076
Energy: 2.390980814203925
Energy: 1.916247565091031
Energy: 2.4162341355731156
Energy: 2.0734452175493168
Energy: 1.9073169604484277
Energy: 2.057004556279083
Energy: 1.9073169604478042
Energy: 2.0738944739674996
Energy: 1.9073169604490514
Energy: 2.0830649300429473
Energy: 2.1477267974516394
Energy: 1.938467376308328
Energy: 2.1492542516309685
Energy: 1.9384673763270333
Energy: 2.1484454720970483
Energy: 1.9384673763089513
Energy: 2.140163743941546
Energy: 2.1164845262572904
Energy: 2.0872527262624887
Energy: 2.116484526313407
Energy: 2.08725272630177
Energy: 2.116484526323383
Energy: 2.0872527263273346
Energy: 2.116484526340218
Energy: 2.428892371971154
Energy: 1.9205360983822044
Energy: 2.2945606257139555
Energy: 1.9205360990322462
Energy: 2.2940708369061484
Energy: 1.9205360987169182
Energy: 2.295489309574205
Energy: 2.0281801679747185
Energy: 1.9022775689428515
Energy: 2.0281870277402136
Energy: 1.9022775689428515
Energy: 2.0281843031709252
Energy: 1.9022775689422278
Energy: 2.0281860727205565
Energy: 2.2289042621415347
Energy: 1.934472383804526
Energy: 2.2289085502996433
Energy: 1.9344723843784992
Energy: 2.228909822846425
Energy: 1.9344723839559261
Energy: 2.2289119882374058
Energy: 2.1140325816019443
Energy: 1.9083989140572424
Energy: 2.1140325836430476
Energy: 1.9083989140578659
Energy: 2.114032582930087
Energy: 1.9083989140578659
Energy: 2.114032583248533
Energy: 2.1411592224388376
Energy: 2.1194227460013986
Energy: 2.2115230417461813
Energy: 2.1194248739731725
Energy: 2.211523795309807
Energy: 2.1194233778049267
Energy: 2.2115234222621662
Energy: 2.107841251872765
Energy: 1.9045284435946963
Energy: 2.1078412536857756
Energy: 1.9045284509177047
Energy: 2.107841245373646
Energy: 1.9045284505157647
Energy: 2.107841236382792
Energy: 2.382991463434786
Energy: 1.9408460195622739
Energy: 2.3829914634354097
Energy: 1.9408460195647679
Energy: 2.3829914634354097
Energy: 1.9408460195635207
Energy: 2.382991463436033
Energy: 2.0203041063286156
Energy: 1.905248428051519
Energy: 2.0204055970399417
Energy: 1.9052484280508952
Energy: 2.0250584483933043
Energy: 1.9052484280508952
Energy: 2.026885862242646
Energy: 2.2431245179797705
Energy: 1.920200958971864
Energy: 2.2225598610926585
Energy: 1.9202009239895783
Energy: 2.243124410396467
Energy: 1.9202010415016708
Energy: 2.265568529379609
Energy: 2.1125294735605786
Energy: 2.0896387766497933
Energy: 2.1125294735051425
Energy: 2.0896387766672517
Energy: 2.112529473523791
Energy: 2.0896387767071567
Energy: 2.1125294735063895
Energy: 2.305108379400926
Energy: 1.9367933955182637
Energy: 2.305108379402173
Energy: 1.9367933955182637
Energy: 2.305108379402797
Energy: 1.936793395512652
Energy: 2.305108379402173
Energy: 2.095174636540043
Energy: 1.904366154397931
Energy: 2.0836829307263764
Energy: 1.904366154397931
Energy: 2.071011976689089
Energy: 1.9043661543991781
Energy: 2.0519861291803725
Energy: 2.4369333137025206
Energy: 1.9239553268665446
Energy: 2.4369333138371427
Energy: 1.923955326841604
Energy: 2.4369333137623777
Energy: 1.9239553268459686
Energy: 2.4369333139312372
Energy: 2.1587839247445135
Energy: 1.9781501209271288
Energy: 2.158783881848354
Energy: 1.978150120924011
Energy: 2.1587839511903746
Energy: 1.978150120924011
Energy: 2.1587840367073263
Energy: 2.1476606025648284
Energy: 1.931923131395278
Energy: 2.147659642816097
Energy: 1.9319231299293953
Energy: 2.1476608131886774
Energy: 1.9319231294426569
Energy: 2.1476598344287035
Energy: 2.171463327349175
Energy: 1.9211261063760428
Energy: 2.171463523123742
Energy: 1.9211261083741236
Energy: 2.1714625395025076
Energy: 1.9211261084146518
Energy: 2.1714602956165954
Energy: 2.035972441939336
Energy: 1.9151505658147836
Energy: 2.036519394492588
Energy: 1.9151505658147836
Energy: 2.0360055852527537
Energy: 1.9151505658147836
Energy: 2.0359815361680207
Energy: 2.1717382617111083
Energy: 1.9398188198572182
Energy: 2.1717382616749443
Energy: 1.9398188198846524
Energy: 2.171738261679933
Energy: 1.9398188199258044
Energy: 2.1717382616793093
Energy: 2.0929772466773398
Energy: 2.1266891089241238
Energy: 2.0929772454458417
Energy: 2.126689108932853
Energy: 2.0929772467733048
Energy: 2.1266891089297353
Energy: 2.0929772455006543
Energy: 2.19324432895565
Energy: 1.9436964746992507
Energy: 2.19324432895565
Energy: 1.943696260505497
Energy: 2.19324432895565
Energy: 1.9436963111205403
Energy: 2.19324432895565

minimum gb energy = 1.9022775689422278 eV
minimum distance =  2.41935986957902 Angstroms
sigma value = 21


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

Energy: 2.2245282522818215
Energy: 2.3976298040793402
Energy: 2.265086106738252
Energy: 2.397629804179219
Energy: 2.2653438329183135
Energy: 2.3976298041890596
Energy: 2.2520034140041916
Energy: 2.1133071771114267
Energy: 2.099351811645073
Energy: 2.113307172624142
Energy: 2.100842630938419
Energy: 2.1133071726876884
Energy: 2.0838910144051037
Energy: 2.1133072072029426
Energy: 2.2480707089122234
Energy: 2.1396629131365548
Energy: 2.248070708942466
Energy: 2.14005891498928
Energy: 2.2480707089295984
Energy: 2.13183056025137
Energy: 2.248070708961389
Energy: 2.0392423972459732
Energy: 2.0698651949067486
Energy: 2.032699625043135
Energy: 2.069865199856304
Energy: 2.037682524788427
Energy: 2.069865197940648
Energy: 2.0363727888039693
Energy: 2.0098373429130323
Energy: 1.9893854462341782
Energy: 2.0098372853015958
Energy: 1.9893861088229188
Energy: 2.0098372620730207
Energy: 1.9893844833754504
Energy: 2.0098372657462065
Energy: 1.9884806793668297
Energy: 2.0327714376979684
Energy: 1.9884806793804544
Energy: 2.032943405444348
Energy: 1.9884806793638021
Energy: 2.0327714355121955
Energy: 1.988480679444758
Energy: 1.9576791795526947
Energy: 2.5566593076754573
Energy: 1.9576791795526947
Energy: 2.5566593076822692
Energy: 1.9576791795534516
Energy: 2.5566593076747006
Energy: 1.9576791795534516
Energy: 1.9998517281767914
Energy: 1.9951469140861766
Energy: 1.9998521838940984
Energy: 1.9951469140839058
Energy: 1.9998527582630836
Energy: 1.9951469140899611
Energy: 1.999853381396097
Energy: 2.043807453625303
Energy: 1.9857038898303787
Energy: 2.0438785231325785
Energy: 1.985703889822087
Energy: 2.0437949682884153
Energy: 1.9857038898296218
Energy: 2.043793876732847
Energy: 2.0296437022302305
Energy: 2.1003706330664547
Energy: 2.0296436959188418
Energy: 2.150285990683624
Energy: 2.029643707654924
Energy: 2.095175905835989
Energy: 2.0296437085378694
Energy: 2.030869877710533
Energy: 2.0149318699853627
Energy: 2.030869877831571
Energy: 2.0055810195964154
Energy: 2.030869877689339
Energy: 2.006963766077939
Energy: 2.030869877751372
Energy: 2.054899064464637
Energy: 2.067527884498404
Energy: 2.0548991295261425
Energy: 2.067527882479841
Energy: 2.0548991732354045
Energy: 2.0675278842570504
Energy: 2.054899132078849
Energy: 2.0938518181828747
Energy: 2.091884632665394
Energy: 2.093851811863917
Energy: 2.091884632621527
Energy: 2.0938518321524153
Energy: 2.091884632691886
Energy: 2.093851812404116
Energy: 2.220049527890576
Energy: 2.299580813005408
Energy: 2.220049534587099
Energy: 2.2926026775904917
Energy: 2.2200495064581336
Energy: 2.3618746740282055
Energy: 2.2200495216003815
Energy: 2.208519284933844
Energy: 2.1915527375709427
Energy: 2.208519280060703
Energy: 2.191552498018164
Energy: 2.2085192863455996
Energy: 2.1915525679013745
Energy: 2.2085192885328864
Energy: 2.218389170416515
Energy: 2.284425021861453
Energy: 2.218389170416515
Energy: 2.2844217796937114
Energy: 2.218389170421056
Energy: 2.2844201166252507
Energy: 2.2183891704135212
Energy: 2.1445233124435106
Energy: 2.057859776816682
Energy: 2.1445302527716814
Energy: 2.0578617027194794
Energy: 2.1445230887275204
Energy: 2.0578602149752117
Energy: 2.1445287935573734
Energy: 2.1458466748712346
Energy: 2.1414306766712
Energy: 2.1458456513520314
Energy: 2.152715110201964
Energy: 2.145846895458744
Energy: 2.1681578977798015
Energy: 2.145845513206997
Energy: 2.120425946964215
Energy: 1.9937845725322976
Energy: 2.1204259321374987
Energy: 1.9937845799233607
Energy: 2.1204259390148215
Energy: 1.9937845728318992
Energy: 2.120425930549416
Energy: 1.9978401456902737
Energy: 1.9526482791717863
Energy: 1.9978401395218737
Energy: 1.9526482897979862
Energy: 1.9978401426525898
Energy: 1.9526482858024914
Energy: 1.9978401368284497
Energy: 1.9855705039059974
Energy: 2.040819584425169
Energy: 1.9855705038605824
Energy: 2.0408195844244124
Energy: 1.9855705039158373
Energy: 2.0408195844289536
Energy: 1.9855705039392675
Energy: 1.931235223469029
Energy: 2.2887128276927653
Energy: 1.9312352234637304
Energy: 2.284662122071796
Energy: 1.9312352234644874
Energy: 2.2631648570063603
Energy: 1.9312352234667582
Energy: 2.034588947277671
Energy: 2.017944831242563
Energy: 2.0344394336621954
Energy: 2.017944080112549
Energy: 2.032645110051429
Energy: 2.017945662522589
Energy: 2.034527519237565
Energy: 2.042323074554156
Energy: 2.0061583380309354
Energy: 2.042323991629839
Energy: 2.0061583389645596
Energy: 2.0423432232262844
Energy: 2.006158338708824
Energy: 2.042343132754973
Energy: 2.029313115756529
Energy: 2.1443925322614485
Energy: 2.029313104643872
Energy: 2.1443925322871835
Energy: 2.0293131137220715
Energy: 2.144392532262962
Energy: 2.0293130930295846

minimum gb energy = 1.9312352234637304 eV
minimum distance =  2.41713869244672 Angstroms
sigma value = 113


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

Energy: 2.307586159966601
Energy: 2.611931736856339
Energy: 2.3075861572734575
Energy: 2.6119312842788265
Energy: 2.307586143621331
Energy: 2.6119315713287126
Energy: 2.3075861539968154
Energy: 2.029957739280203
Energy: 1.8925361191068253
Energy: 2.029957149485559
Energy: 1.892536261164687
Energy: 2.0299575914945724
Energy: 1.8925361552960551
Energy: 2.0299573564623556
Energy: 2.1625110266434104
Energy: 2.13572733110626
Energy: 2.1594054117598507
Energy: 2.0982413869003023
Energy: 2.16942990069659
Energy: 2.1450425636135173
Energy: 2.1658497897780533
Energy: 1.9062293996250992
Energy: 1.888730588779147
Energy: 1.9046665122242197
Energy: 1.8887312857716367
Energy: 1.9056626034073536
Energy: 1.8887309426835686
Energy: 1.9117381036562502
Energy: 2.146707553355458
Energy: 2.380691711263716
Energy: 2.1467073101383547
Energy: 2.3806917112615653
Energy: 2.1467075879024873
Energy: 2.3806917112151744
Energy: 2.1467082408811606
Energy: 1.9089163135372638
Energy: 1.8706085711860299
Energy: 1.9089163018705086
Energy: 1.8706084994798577
Energy: 1.90891630066288
Energy: 1.870608616024594
Energy: 1.908916295971692
Energy: 1.9864591481096678
Energy: 2.0510777038369468
Energy: 1.9864582100598744
Energy: 2.0510777084681484
Energy: 1.9864594241806781
Energy: 2.051077705468086
Energy: 1.9864584339464688
Energy: 1.9112908390849102
Energy: 1.8485428083820241
Energy: 1.9112909748588474
Energy: 1.8376725909701221
Energy: 1.9112909102042042
Energy: 1.847661394890629
Energy: 1.911290909866409
Energy: 2.1028403705377565
Energy: 2.2391219742020834
Energy: 2.102840370514945
Energy: 2.2391219811827194
Energy: 2.1028403705200147
Energy: 2.2391219767621977
Energy: 2.102840370517941
Energy: 1.9098480614854378
Energy: 1.832435221027048
Energy: 1.9098480615192324
Energy: 1.8324358854177867
Energy: 1.9098480607254373
Energy: 1.8324340079711672
Energy: 1.9098480620301495
Energy: 1.9463805962091616
Energy: 1.9573823739605731
Energy: 1.9463805962142307
Energy: 1.957382374002817
Energy: 1.9463805962150753
Energy: 1.9573823739872251
Energy: 1.9463805962492544
Energy: 1.9014265841293854
Energy: 1.870837886857087
Energy: 1.901426581380557
Energy: 1.873308183737067
Energy: 1.9014265894286504
Energy: 1.870749342096677
Energy: 1.9014265841716287
Energy: 1.951473045289848
Energy: 2.1801764596044517
Energy: 1.9514730606976947
Energy: 2.1801763433383687
Energy: 1.9514730813583383
Energy: 2.1801763368483726
Energy: 1.9514730418823276
Energy: 1.9078416708077415
Energy: 1.8541099779439716
Energy: 1.9078429428981034
Energy: 1.8541099732232902
Energy: 1.9078418284921177
Energy: 1.8541099796330234
Energy: 1.907842722902527
Energy: 1.889546256237978
Energy: 1.8749754171414403
Energy: 1.889538207396772
Energy: 1.874975430011523
Energy: 1.8895602870109311
Energy: 1.8749754142447597
Energy: 1.889537118017419
Energy: 1.8865647061137358
Energy: 1.9394653295069126
Energy: 1.8860495647019662
Energy: 2.0113662908047036
Energy: 1.8861363118038936
Energy: 1.9342285572561895
Energy: 1.886295411906983
Energy: 1.9814190097348126
Energy: 1.846033708138033
Energy: 1.9814190097348126
Energy: 1.8460337035904733
Energy: 1.9814190097348126
Energy: 1.8460337130699327
Energy: 1.9814190097390372
Energy: 1.8912816931709688
Energy: 1.9034735258183224
Energy: 1.891281744783637
Energy: 1.9034735195943835
Energy: 1.891281544700455
Energy: 1.9034735205824227
Energy: 1.8912815772419136
Energy: 1.8963137592831647
Energy: 1.9175378433761088
Energy: 1.896297148117369
Energy: 1.9175378426624994
Energy: 1.896285422845151
Energy: 1.9175378435154358
Energy: 1.8962873621046497
Energy: 1.9236897855008337
Energy: 1.9561971892561938
Energy: 1.924360141056602
Energy: 1.955875533621513
Energy: 1.9245399450172833
Energy: 2.1482140242434604
Energy: 1.9224698203329307
Energy: 1.9644638355741195
Energy: 1.8149601569027967
Energy: 1.9686498082208637
Energy: 1.8149601523510124
Energy: 1.9644634259836737
Energy: 1.8149601519160572
Energy: 1.9686487850239125
Energy: 1.9113071625722358
Energy: 1.8835384077335209
Energy: 1.9098189340287905
Energy: 1.8835383799939285
Energy: 1.9161156877899042
Energy: 1.8835382643941423
Energy: 1.9101309070403774
Energy: 1.8835060561451804
Energy: 1.9033062961528444
Energy: 1.883534688342708
Energy: 1.9033040112831052
Energy: 1.8835192906424025
Energy: 1.903306580621494
Energy: 1.8835152458800182
Energy: 1.9524039802301465
Energy: 2.0900450410716136
Energy: 1.9524052556473823
Energy: 2.0928823981487175
Energy: 1.952404829469726
Energy: 2.0812463138983466
Energy: 1.9524053633274958
Energy: 2.0061685624514745
Energy: 1.8837183030036995
Energy: 2.006167931652677
Energy: 1.8834036449337355
Energy: 2.0061687192896733
Energy: 1.8837374869525025
Energy: 2.00616781936256
Energy: 2.0082291871708224
Energy: 2.0364156856328126
Energy: 2.0047201364429164
Energy: 2.036229700431565
Energy: 2.008544382197391
Energy: 2.036382489112048
Energy: 2.0146953284290343
Energy: 2.0002345295816633
Energy: 2.027374135451967
Energy: 2.00023442002847
Energy: 2.0273741244916783
Energy: 2.0002344555239833
Energy: 2.0273741657580486
Energy: 2.0002344609097324
Energy: 2.1071170063012117
Energy: 2.2343801083718673
Energy: 2.076019578253942
Energy: 2.147472878339524
Energy: 2.107115449404789
Energy: 2.2005920447370886
Energy: 2.0508143049675955
Energy: 1.9798850072012173
Energy: 1.904458802548129
Energy: 2.0530722787748803
Energy: 1.904458536878026
Energy: 1.9685337130699259
Energy: 1.9044588497314423
Energy: 1.9599328867047936
Energy: 1.9965147673878363
Energy: 1.9878618333868294
Energy: 1.9842350541294085
Energy: 1.9878662530503073
Energy: 1.9965633955901794
Energy: 1.9878631479334483
Energy: 1.9964997594826353
Energy: 1.936999796275348
Energy: 1.884504225337542
Energy: 1.9370010312839117
Energy: 1.8904775047795574
Energy: 1.9370017029077493
Energy: 1.8892271058611705
Energy: 1.9369999545635004
Energy: 2.0055122911171566
Energy: 2.1619617421867137
Energy: 2.0055104484262505
Energy: 2.161962386259288
Energy: 2.005504162505326
Energy: 2.161962578071024
Energy: 2.005529370032285
Energy: 1.997332355994423
Energy: 1.872109042877257
Energy: 1.9973315370431057
Energy: 1.8721091557610887
Energy: 1.9973325264842874
Energy: 1.8721090482186893
Energy: 1.997332001747982
Energy: 1.9534206465132098
Energy: 1.8706161292639851
Energy: 1.9534206466036108
Energy: 1.8798826749235973
Energy: 1.9534206464460808
Energy: 1.870686509869323
Energy: 1.95342064654447
Energy: 1.8942514319911008
Energy: 2.07243762302465
Energy: 1.8942514292928883
Energy: 2.072437623028874
Energy: 1.8942514309396965
Energy: 2.0724376228726493
Energy: 1.8942514317082226
Energy: 1.9126219311702939
Energy: 1.9483604130351702
Energy: 1.9126216693426665
Energy: 1.9441712422984407
Energy: 1.9126217333512139
Energy: 1.9387466550961543
Energy: 1.9126218419745882
Energy: 2.0771752803088237
Energy: 1.8073928961678463
Energy: 2.0771752875170377
Energy: 1.8073930502082145
Energy: 2.07717527858398
Energy: 1.8073928877735093
Energy: 2.077175285802332
Energy: 1.8796139175709128
Energy: 1.8494837358127494
Energy: 1.8796139277702795
Energy: 1.8494837391358598
Energy: 1.8796139333418236
Energy: 1.8494837380929043
Energy: 1.8796139441091746
Energy: 1.862104862829319
Energy: 1.8885686762575122
Energy: 1.8621048460364975
Energy: 1.8885686762870826
Energy: 1.862104862419787
Energy: 1.8885686762575122
Energy: 1.8621048471216968
Energy: 1.9195855393314576
Energy: 2.168586836832222
Energy: 1.9195855391456624
Energy: 2.1686004803443786
Energy: 1.919585539280842
Energy: 2.168568903611357
Energy: 1.919585539361028
Energy: 1.839025173570734
Energy: 1.82606714802139
Energy: 1.8390252197908938
Energy: 1.8260671480256143
Energy: 1.8390244646252314
Energy: 1.8260671480256143
Energy: 1.8390237382699977
Energy: 1.8729543562295248
Energy: 1.8003376773313022
Energy: 1.8729537981904545
Energy: 1.8003733800376864
Energy: 1.8729543353492912
Energy: 1.800309831756925
Energy: 1.8729542906290089
Energy: 1.881085056334104
Energy: 2.086148724992731
Energy: 1.8810850564692068
Energy: 2.0861486955663144
Energy: 1.8810850563425527
Energy: 2.0861487164464703
Energy: 1.8810850562665908
Energy: 1.8473999894971853
Energy: 1.8035498292737062
Energy: 1.847398798567109
Energy: 1.8035474174930397
Energy: 1.8474002691648908
Energy: 1.8035490128862672
Energy: 1.847398909749292
Energy: 1.8524015905453448
Energy: 1.8510307614202879
Energy: 1.8524015930606044
Energy: 1.851030673174602
Energy: 1.8524015903911943
Energy: 1.8510307635695646
Energy: 1.8524015913104146

minimum gb energy = 1.800309831756925 eV
minimum distance =  2.44364305438481 Angstroms
sigma value = 365


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

Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 3.5331590719398354
Energy: 1.751054755675018
Energy: 3.919426317877723
Energy: 1.7510547556759704
Energy: 3.5331590141337
Energy: 1.751054755673113
Energy: 3.5331590627329135
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 3.5709513435192894
Energy: 1.7510547556673983
Energy: 3.5709511893086683
Energy: 1.7510547556673983
Energy: 3.195138176654761
Energy: 1.7510547556702558
Energy: 3.195138176644284
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 2.8749610949040068
Energy: 1.751054755666446
Energy: 2.8749610949097213
Energy: 1.751054755666446
Energy: 2.8749610948782913
Energy: 1.7510547556673983
Energy: 2.8749610948069013
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 3.19513817666329
Energy: 1.751054755668351
Energy: 3.1951381766651945
Energy: 1.751054755666446
Energy: 3.1951381766651945
Energy: 1.751054755666446
Energy: 3.195138176664242
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 3.19513817669091
Energy: 1.751054755673113
Energy: 3.1951381766804334
Energy: 1.751054755675018
Energy: 2.8749610942623693
Energy: 1.7510547556654936
Energy: 2.8749610941290715
Energy: 0.7785525017509002
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017509002
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 2.8749610942261765
Energy: 1.7510547556673983
Energy: 2.8749610942147474
Energy: 1.751054755666446
Energy: 2.874961094202366
Energy: 1.7510547556673983
Energy: 2.8749610941595494
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 2.874961093793988
Energy: 1.751054755673113
Energy: 2.8749610937882735
Energy: 1.751054755668351
Energy: 2.8749610937854158
Energy: 1.7510547556712084
Energy: 2.8749610937187455
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017509002
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 2.874961093560728
Energy: 1.7510547556740654
Energy: 2.874961093538822
Energy: 1.751054755675018
Energy: 2.8749610935550134
Energy: 1.7510547556740654
Energy: 2.874961093441717
Energy: 0.7785525017509002
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017509002
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 2.874961093617831
Energy: 1.7510547556740654
Energy: 2.8749610936502132
Energy: 1.7510547556654936
Energy: 2.874961093580729
Energy: 1.7510547556645413
Energy: 2.8749610935692997
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 0.706950619600117
Energy: 0.7785525017518525
Energy: 2.8749610931075855
Energy: 1.751054755673113
Energy: 2.8749610930028613
Energy: 1.7510547556740654
Energy: 2.8749610930694884
Energy: 1.751054755673113
Energy: 2.874961092933334

minimum gb energy = 0.706950619600117 eV
minimum distance =  2.43988057838042 Angstroms
sigma value = 23