Model name: model_name=Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_003
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.868830233812332
cohesive_energy=4.130745590537839
mass=55.845
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: 0.015539535242306403
Energy: 0.10750220554505038
Energy: 0.015539535242306403
Energy: 0.10749133528073769
Energy: 0.015539535242306403
Energy: 0.10749323434257836
Energy: 0.015539535242306403
Energy: 0.016808762669455933
Energy: 0.7924355019513615
Energy: 0.016808762669862518
Energy: 0.7924355019501643
Energy: 0.016808762669455933
Energy: 0.7924355019501643
Energy: 0.016808762669862518
Energy: 0.38345131943574295
Energy: 0.689863324229517
Energy: 0.38345131944129957
Energy: 0.689864668018474
Energy: 0.3834513194293731
Energy: 0.6898644922597481
Energy: 0.3834513194385213
Energy: 0.016808762669862518
Energy: 0.7924355019513615
Energy: 0.016808762669455933
Energy: 0.7924355019513615
Energy: 0.016808762669862518
Energy: 0.7924355019497803
Energy: 0.016808762669455933
Energy: 0.015539535242306403
Energy: 0.10750213529425766
Energy: 0.015539535242306403
Energy: 0.1075028249122546
Energy: 0.015539535242306403
Energy: 0.10750712195052187
Energy: 0.015539535242306403
Energy: 0.016808762669862518
Energy: 0.7924355019509775
Energy: 0.016808762669862518
Energy: 0.7924355019497803
Energy: 0.016808762669862518
Energy: 0.7924355019505709
Energy: 0.016808762669455933

minimum gb energy = 0.015539535242306403 eV
minimum distance =  2.48086301205075 Angstroms
sigma value = 5


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

Energy: 1.1500761869267344
Energy: 1.0979999946478223
Energy: 1.1501013404334604
Energy: 1.0980003796483708
Energy: 1.1500810076151373
Energy: 1.0980325796397972
Energy: 1.1500854269689975
Energy: 0.6570576069755562
Energy: 0.9116324892174611
Energy: 0.657370022292742
Energy: 0.910754686463912
Energy: 0.6581164888609087
Energy: 0.9111939679081914
Energy: 0.6579920239712038
Energy: 0.8394183836243482
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Energy: 0.839374490960984
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Energy: 0.9222684064058799
Energy: 0.8393959154694282
Energy: 0.8841539311641754
Energy: 0.8992508650961316
Energy: 0.8841572697100912
Energy: 0.8992765632648424
Energy: 0.8841516493353924
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Energy: 0.8841574789288649
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Energy: 0.8375486060411774
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Energy: 0.8374230287843945
Energy: 0.9146308864621056
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Energy: 0.704522221299053
Energy: 0.9818215588612382
Energy: 0.7044083512048644
Energy: 0.9892961384398988
Energy: 0.7044781878525549
Energy: 1.0037301709869826
Energy: 0.8367549068308384
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Energy: 0.8366739011064125
Energy: 1.0037160584964582
Energy: 0.8368173227482522
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Energy: 0.9324224559195576
Energy: 0.8520009354011875
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Energy: 0.8507193171908103
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Energy: 0.8821903405001563
Energy: 0.6776717213074116
Energy: 0.9454497721527628
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Energy: 0.8818379775927169
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Energy: 0.8993743435558492
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Energy: 0.9553069480726235
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Energy: 0.6271871672268109
Energy: 0.8702224207849187
Energy: 0.6277574917769073
Energy: 0.8702329413615222
Energy: 0.6277859410090979
Energy: 0.8702353507027255
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Energy: 0.8169894993506543
Energy: 0.9366767203511078
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Energy: 0.8477973736171902
Energy: 0.8580609198083969
Energy: 0.8477668945352611
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Energy: 0.9382150383180651
Energy: 0.8856647379220829
Energy: 0.9382181360195792
Energy: 0.7474973761201594
Energy: 0.9353547908813632
Energy: 0.7475337194985545
Energy: 0.9353576221500435
Energy: 0.7475208470482451
Energy: 0.9353276341148056
Energy: 0.7479184999296904
Energy: 0.9598013384639011
Energy: 0.9580357749364963
Energy: 0.9597885725141114
Energy: 0.9580077272743156
Energy: 0.9597512258901596
Energy: 0.9580413998546999
Energy: 0.9597871777054793
Energy: 0.8868478148454186
Energy: 0.8805615563364884
Energy: 0.8869032466575462
Energy: 0.8805481683778805
Energy: 0.8869162510093787
Energy: 0.8805530687360423
Energy: 0.8868991123590005
Energy: 0.5440776638603247
Energy: 0.7556953744920618
Energy: 0.5427746811800213
Energy: 0.7556108591862885
Energy: 0.5416361116092079
Energy: 0.7557079447923973
Energy: 0.6096004722213091
Energy: 0.9783763152137008
Energy: 0.7335632480284398
Energy: 0.9783824852662367
Energy: 0.733162584901639
Energy: 0.9783826432673491
Energy: 0.7337445303048652
Energy: 0.978370708796116

minimum gb energy = 0.5416361116092079 eV
minimum distance =  2.38599898829541 Angstroms
sigma value = 401


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

Energy: 0.9792997372843225
Energy: 1.135856073364771
Energy: 0.9792997372848737
Energy: 1.135856073370284
Energy: 0.9792997372865276
Energy: 1.135856073365322
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Energy: 0.9372590882504862
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Energy: 1.0280394839810296
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Energy: 0.9931660973114234
Energy: 0.7289542880933884
Energy: 0.9932346926482237
Energy: 0.7284393236494162
Energy: 0.9549981714673471
Energy: 1.1119593606508043
Energy: 0.9549981714673471
Energy: 1.1119593606474967
Energy: 0.9549981714684498
Energy: 1.1119593606474967
Energy: 0.9549981714645907
Energy: 0.9872996128457606
Energy: 1.111293793367327
Energy: 0.9872996128446581
Energy: 1.1112937933700837
Energy: 0.9872996128474146
Energy: 1.111293793368981
Energy: 0.9872996128501711
Energy: 0.911172507013394
Energy: 0.7512456369853564
Energy: 0.9111725070161505
Energy: 0.7512267875339677
Energy: 0.9111725070122914
Energy: 0.7512456821563374
Energy: 0.9111725070106375
Energy: 0.9166262435443875
Energy: 0.2955207524636772
Energy: 0.9166262435443875
Energy: 0.29551330592061625
Energy: 0.9166262435449388
Energy: 0.2955478215469149
Energy: 0.9166262435443875
Energy: 0.6806049020425227
Energy: 0.9666016331164405
Energy: 0.6813217809844575
Energy: 0.9666061044324749
Energy: 0.6815404606815815
Energy: 0.9666075770774447
Energy: 0.6798654537986036
Energy: 0.6612120710484065
Energy: 0.7329542355203107
Energy: 0.6609715899092165
Energy: 0.7324274642921559
Energy: 0.6612338592938791
Energy: 0.7319836396187833
Energy: 0.6609363461226396
Energy: 1.0242357576713288
Energy: 1.0073668097065676
Energy: 1.0242474364054022
Energy: 1.0074298678220164
Energy: 1.0242380994483316
Energy: 1.0074153407725934
Energy: 1.0242477061833481
Energy: 0.819459392728899
Energy: 1.0141710631564147
Energy: 0.8194622488417208
Energy: 1.0141710631564147
Energy: 0.8194622896296244
Energy: 1.0141710631564147
Energy: 0.8194574141726603

minimum gb energy = 0.295505905631939 eV
minimum distance =  2.38689416252859 Angstroms
sigma value = 311


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

Energy: 0.942301424994319
Energy: 0.9118367844977898
Energy: 0.9423014249936825
Energy: 0.91183678449588
Energy: 0.9423014249936825
Energy: 0.91183678449588
Energy: 0.942301424994319
Energy: 0.9109729005859387
Energy: 0.5283097750220462
Energy: 0.9109729005865752
Energy: 0.5283097750220462
Energy: 0.9109729005846653
Energy: 0.5283097750182268
Energy: 0.9109729005865752
Energy: 0.8205944502425941
Energy: 0.4971064074898345
Energy: 0.8205944502438672
Energy: 0.4971064074891979
Energy: 0.8205944502432307
Energy: 0.49710640748856133
Energy: 0.8205944502419575
Energy: 0.8308923546670709
Energy: 0.9864075543795696
Energy: 0.8308923546677074
Energy: 0.9864075543789329
Energy: 0.830892354668344
Energy: 0.9864075543776598
Energy: 0.8308923546664342
Energy: 0.9124753042496141
Energy: 1.0634374149177825
Energy: 0.912475304248341
Energy: 1.063437414917146
Energy: 0.9124753042540702
Energy: 1.0634374149145998
Energy: 0.9124753042489776
Energy: 1.0425639908627684
Energy: 0.7714566025566746
Energy: 1.0425639908640414
Energy: 0.7714566025573113
Energy: 1.0425639908640414
Energy: 0.7714566025592211
Energy: 1.0425639908646782
Energy: 1.1047269224835574
Energy: 1.0548526526380269
Energy: 1.1047269224854381
Energy: 1.0548526526373903
Energy: 1.1047269224848013
Energy: 1.0548526526373903
Energy: 1.1047269224841652
Energy: 0.8112796467459236
Energy: 1.0264330085365636
Energy: 0.8112796467471968
Energy: 1.0264330085359274
Energy: 0.8112796467446505
Energy: 1.0264330085359274
Energy: 0.8112796467459236
Energy: 0.9106659273814216
Energy: 0.9844629047739263
Energy: 0.9106659273833315
Energy: 0.9844629047732899
Energy: 0.9106659273801486
Energy: 0.9844629047758362
Energy: 0.9106659273820583
Energy: 0.8159947365368804
Energy: 0.41701488286783
Energy: 0.815994736537488
Energy: 0.41701488286910315
Energy: 0.815994736537488
Energy: 0.41701488286464716
Energy: 0.8159947365356072
Energy: 0.3187388784003946
Energy: 0.7273102948142094
Energy: 0.3187388784054873
Energy: 0.7273102948142094
Energy: 0.3187388784131263
Energy: 0.7273102948135728
Energy: 0.31873887839342113
Energy: 1.045784948693907
Energy: 1.0582669166085472
Energy: 1.0457849486951802
Energy: 1.0582669166079106
Energy: 1.0457849486932707
Energy: 1.0582669166079106
Energy: 1.0457849486932707
Energy: 0.9780002619594712
Energy: 0.9024678338147784
Energy: 0.9780002619613811
Energy: 0.902467833815415
Energy: 0.9780002619581982
Energy: 0.9024678338147784
Energy: 0.9780002619607446
Energy: 1.0637076214794654
Energy: 1.0084894791980406
Energy: 1.0637076214807386
Energy: 1.008489479196131
Energy: 1.0637076214813752
Energy: 1.0084894791974042
Energy: 1.0637076214813752
Energy: 0.8500830982941959
Energy: 0.7663203746382273
Energy: 0.8500830982935592
Energy: 0.7663203746369542
Energy: 0.8500830982935592
Energy: 0.7663203746369542
Energy: 0.8500830982929227
Energy: 0.9445808729360529
Energy: 1.092601818130933
Energy: 0.9445808729354164
Energy: 1.0926018181315695
Energy: 0.9445808729347797
Energy: 1.092601818132206
Energy: 0.9445808729335066
Energy: 0.6000454454204125
Energy: 0.7304343850507397
Energy: 0.6000454454191394
Energy: 0.7304343850679275
Energy: 0.6000454454197759
Energy: 0.7304343850704739
Energy: 0.6000454454197759
Energy: 0.7867201410772908
Energy: 0.8772070258111013
Energy: 0.7867201410779274
Energy: 0.8772070258123744
Energy: 0.7867201410772908
Energy: 0.8772070258117379
Energy: 0.7867201410772908
Energy: 0.9651124207381127
Energy: 0.63526819812981
Energy: 0.9651124207368396
Energy: 0.6352681981323562
Energy: 0.965112420740659
Energy: 0.6352681981323562
Energy: 0.9651124207387493
Energy: 0.9086571746128094
Energy: 0.8647843447267936
Energy: 0.9086571746115362
Energy: 0.8647843447287031
Energy: 0.9086571746134458
Energy: 0.86478434472743
Energy: 0.9086571746121727
Energy: 0.6897688950199209
Energy: 1.0427246812156739
Energy: 0.6897688950205575
Energy: 1.0427246812156739
Energy: 0.6897688950218307
Energy: 1.0427246812144007
Energy: 0.6897688950211941
Energy: 0.9997265409880334
Energy: 1.115168758030092
Energy: 0.9997265409880334
Energy: 1.115168758030092
Energy: 0.9997265409893065
Energy: 1.1151687580281822
Energy: 0.99972654098867
Energy: 0.9100495843983586
Energy: 0.9591620403614345
Energy: 0.9100495843996318
Energy: 0.9591620403601615
Energy: 0.9100495844009049
Energy: 0.9591620403614345
Energy: 0.9100495843989951
Energy: 0.8572547922291198
Energy: 0.6157993084687066
Energy: 0.8572547922278467
Energy: 0.6157993084693432
Energy: 0.8572547922297564
Energy: 0.6157993084687066
Energy: 0.8572547922284831
Energy: 0.8139044429945319
Energy: 0.590195351398757
Energy: 0.8139044429964416
Energy: 0.5901953514044862
Energy: 0.8139044429951685
Energy: 0.5901953513962106
Energy: 0.8139044429951685
Energy: 0.8553260265303358
Energy: 0.8266377894022939
Energy: 0.8553260265303358
Energy: 0.8266377894010206
Energy: 0.8553260265303358
Energy: 0.8266377894016572
Energy: 0.8553260265290625
Energy: 1.0599807091661475
Energy: 0.9871590216804452
Energy: 1.0599807091623281
Energy: 0.9871590216804452
Energy: 1.0599807091629645
Energy: 0.9871590216798085
Energy: 1.0599807091648743
Energy: 1.0577333701315392
Energy: 0.8645622572965531
Energy: 1.0577333701321756
Energy: 0.8645622572940067
Energy: 1.0577333701340854
Energy: 0.8645622572959164
Energy: 1.0577333701328122
Energy: 1.0029594724934416
Energy: 1.0063458075660479
Energy: 1.002959472492805
Energy: 1.0063458075666845
Energy: 1.002959472492805
Energy: 1.0063458075666845
Energy: 1.0029594724934416
Energy: 0.8646585834949458
Energy: 0.820170231698183
Energy: 0.8646585834968558
Energy: 0.820170231698183
Energy: 0.8646585834943091
Energy: 0.8201702317007293
Energy: 0.8646585834943091
Energy: 0.9090474478210753
Energy: 1.092679693975501
Energy: 0.9090474478210753
Energy: 1.0926796939742278
Energy: 0.9090474478210753
Energy: 1.0926796939735912
Energy: 0.9090474478236216
Energy: 0.37654110675265656
Energy: 0.6465911641585267
Energy: 0.3765411067507468
Energy: 0.6465911641655292
Energy: 0.3765411067513834
Energy: 0.6465911641642559
Energy: 0.37654110675202
Energy: 0.42058462156621923
Energy: -0.06951594524965246
Energy: 0.42058462155985343
Energy: -0.06951594532601374
Energy: 0.42058462155858023
Energy: -0.06951594528784756
Energy: 0.4205846215713119
Energy: 1.0409460059091327
Energy: 0.8139359506668953
Energy: 1.0409460059084963
Energy: 0.8139359506681684
Energy: 1.0409460059072233
Energy: 0.8139359506688049
Energy: 1.0409460059110427
Energy: 0.9105944696107834
Energy: 1.021536494287133
Energy: 0.9105944696101469
Energy: 1.0215364942890426
Energy: 0.9105944696082371
Energy: 1.021536494287133
Energy: 0.9105944696088735
Energy: 0.9488443326424589
Energy: 1.0101914578328053
Energy: 0.9488443326430955
Energy: 1.0101914578321687
Energy: 0.9488443326450052
Energy: 1.0101914578340785
Energy: 0.9488443326424589

minimum gb energy = -0.06951594532601374 eV
minimum distance =  2.2265911863263 Angstroms
sigma value = 39


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

Energy: 0.7404892016724213
Energy: 1.0400865126353849
Energy: 0.7401186566269898
Energy: 1.0400865126338823
Energy: 0.7401365347738573
Energy: 1.0400865126338823
Energy: 0.8716710393924505
Energy: 0.5494065663790589
Energy: 0.3202706580944246
Energy: 0.5494065663760538
Energy: 0.3202706580936733
Energy: 0.5494065663790589
Energy: 0.3202706580951759
Energy: 0.5494065663760538
Energy: 0.8716441619598065
Energy: 0.5050141410555713
Energy: 0.871644161958304
Energy: 0.5050141410518147
Energy: 0.8716441619575527
Energy: 0.5050141410525661
Energy: 0.8716441619568015
Energy: 0.854963251407817
Energy: 0.3190917605498595
Energy: 0.8549632514085684
Energy: 0.31909176055211347
Energy: 0.854963251407817
Energy: 0.3190917605573725
Energy: 0.8549632514070659
Energy: 0.5321071508905556
Energy: 0.5281270447591104
Energy: 0.5321071508883017
Energy: 0.5281270447591104
Energy: 0.5321071508905556
Energy: 0.5281270447613644
Energy: 0.5321071508935608
Energy: 0.987769634198171
Energy: 0.8453157720631713
Energy: 0.9877696341951657
Energy: 0.8453157720631713
Energy: 0.9877696341884042
Energy: 0.8453157720639227
Energy: 0.9877696341936633
Energy: 0.5847791148135346
Energy: 0.6197882250170018
Energy: 0.5847791148150373
Energy: 0.6197882250170018
Energy: 0.5847791148097782
Energy: 0.6197882250177531
Energy: 0.5847791148150373
Energy: 1.104946884178095
Energy: 0.670492604615476
Energy: 1.104946884175841
Energy: 0.6704926046162273
Energy: 1.1049468841743384
Energy: 0.6704926046147246
Energy: 1.104946884175841
Energy: 0.7166994871774753
Energy: 0.7602120990736654
Energy: 0.7166994871752215
Energy: 0.7602120990744167
Energy: 0.7166994871737189
Energy: 0.7602120990721628
Energy: 0.7166994871782266
Energy: 0.6450242421190173
Energy: 0.9874430139387128
Energy: 0.6450242421220225
Energy: 0.9874430139416839
Energy: 0.645024242118266
Energy: 0.9874430139409326
Energy: 0.6450242421167633
Energy: 0.5376108664507148
Energy: 0.8551109355674374
Energy: 0.5376108664544713
Energy: 0.8551109355689399
Energy: 0.5376108664544713
Energy: 0.8551109355674374
Energy: 0.5376108664544713
Energy: 0.7352299875861922
Energy: 0.3204563132355395
Energy: 0.735229987583187
Energy: 0.3204563132340369
Energy: 0.7352299875846896
Energy: 0.32045631323629076
Energy: 0.7352299875816843
Energy: 0.48499270072690126
Energy: 0.5167594756862902
Energy: 0.48499270072840384
Energy: 0.5167594756855389
Energy: 0.4849927007291551
Energy: 0.5167594756825338
Energy: 0.48499270072765255
Energy: 0.7356553071966614
Energy: 0.3206945791231851
Energy: 0.7356553072019204
Energy: 0.3206945791254391
Energy: 0.7356553071959101
Energy: 0.3206945791231851
Energy: 0.7356553071959101
Energy: 0.04010584131422093
Energy: 0.6720712075418543
Energy: 0.04010584132098257
Energy: 0.6720712075426056
Energy: 0.04010584132098257
Energy: 0.6720712075373466
Energy: 0.0401058413172261
Energy: 0.6452093373523852
Energy: 0.6224710569596195
Energy: 0.6452093373546391
Energy: 0.622471056955863
Energy: 0.6452093373516339
Energy: 0.6224710569573657
Energy: 0.6452093373516339
Energy: 0.6634311779160068
Energy: 0.7191667472703823
Energy: 0.663431177919012
Energy: 0.7191667472718849
Energy: 0.6634311779205146
Energy: 0.7191667472681285
Energy: 0.6634311779160068
Energy: 1.0590125363621912
Energy: 0.6285925412710711
Energy: 1.0590125363591858
Energy: 0.6285925412763301
Energy: 1.0590125363599374
Energy: 0.6285925412763301
Energy: 1.0590125363629426
Energy: 0.4347399386802606
Energy: 0.7149434187361844
Energy: 0.43473993867578703
Energy: 0.7149434187391555
Energy: 0.4347399386765383
Energy: 0.7149434187279202
Energy: 0.434739938678758
Energy: 0.6450325554874479
Energy: 0.8400401298478186
Energy: 0.6450325554866966
Energy: 0.8400401298470674
Energy: 0.6450325554859454
Energy: 0.8400401298463162
Energy: 0.6450325554874479
Energy: 0.5324546595464932
Energy: 0.5275413877580444
Energy: 0.5324546595449905
Energy: 0.5275413877595471
Energy: 0.5324546595487469
Energy: 0.5275413877602984
Energy: 0.5324546595487469
Energy: 0.5628087258291941
Energy: 0.319656632988002
Energy: 0.5628087258291941
Energy: 0.31965663298649943
Energy: 0.5628087258299453
Energy: 0.31965663299100716
Energy: 0.5628087258329505
Energy: 0.9366927318004742
Energy: 0.4312488432235278
Energy: 0.9366927318012257
Energy: 0.43124884322653306
Energy: 0.9366927318012257
Energy: 0.43124884322653306
Energy: 0.9366927318004742
Energy: 0.5452051735142575
Energy: 0.3193746635335381
Energy: 0.5452051735150089
Energy: 0.3193746635327868
Energy: 0.5452051735165114
Energy: 0.3193746635342894
Energy: 0.5452051735142575
Energy: 0.7467408762597606
Energy: 0.6714725807617472
Energy: 0.7467408762567553
Energy: 0.6714725807565223
Energy: 0.7467408762560042
Energy: 0.6714725807579908
Energy: 0.7467408762605118
Energy: 0.3844144388890139
Energy: 0.7476524626576495
Energy: 0.3844144379150297
Energy: 0.747652462661406
Energy: 0.38441443861192304
Energy: 0.7476524626591521
Energy: 0.38441443890779625
Energy: 1.006906085372875
Energy: 0.7010846656728336
Energy: 1.0069060853758802
Energy: 0.701084665674336
Energy: 1.006906085372875
Energy: 0.7010846656773413
Energy: 1.0069060853721234
Energy: 0.5517049653591317
Energy: 0.9028231987260655
Energy: 0.551704965359883
Energy: 0.9028231987260655
Energy: 0.5517049653561266
Energy: 0.9028231987268168
Energy: 0.551704965359883
Energy: 0.8717004493313226
Energy: 1.0400865126368875
Energy: 0.8716554612710002
Energy: 1.0400865126338823
Energy: 0.7405022666211661
Energy: 1.0400865126353849
Energy: 0.739849409416057
Energy: 0.5494065663753025
Energy: 0.3202706580936733
Energy: 0.5494065663745512
Energy: 0.3202706580944246
Energy: 0.5494065663753025
Energy: 0.3202706580974298
Energy: 0.5494065663745512

minimum gb energy = 0.04010584131422093 eV
minimum distance =  2.39661800459435 Angstroms
sigma value = 21


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

Energy: 0.7843314498675618
Energy: 0.5208262020861755
Energy: 0.7802438534340196
Energy: 0.5201001204439388
Energy: 0.7800859557973995
Energy: 0.5201811031324384
Energy: 0.7800774215153068
Energy: 0.6027714102323819
Energy: 0.5678264560362959
Energy: 0.6027527963101703
Energy: 0.5685126751998214
Energy: 0.6027420639940477
Energy: 0.5678686251917557
Energy: 0.6027485735213479
Energy: 0.6051296110602964
Energy: 0.6210990907123088
Energy: 0.6051269840901173
Energy: 0.6217546895362451
Energy: 0.6050785488812694
Energy: 0.6210379073163791
Energy: 0.6051233503846256
Energy: 0.5325918008280588
Energy: 0.3616273883054952
Energy: 0.5330384712128785
Energy: 0.3618154128485364
Energy: 0.5326020582827636
Energy: 0.3617754688481179
Energy: 0.5325945069697524
Energy: 0.5408738931800983
Energy: 0.5775897085663767
Energy: 0.541178130282278
Energy: 0.5776757897529983
Energy: 0.5412704013619019
Energy: 0.5774874153277112
Energy: 0.5409030484891191
Energy: 0.5521731300685717
Energy: 0.6888086761373708
Energy: 0.5521535291514893
Energy: 0.688804541588065
Energy: 0.5521694039902155
Energy: 0.6887331930227808
Energy: 0.5521683118396098
Energy: 0.5355968043299186
Energy: 0.5984582170054091
Energy: 0.5356322564763041
Energy: 0.5984159683894438
Energy: 0.535565023772788
Energy: 0.5983755005447585
Energy: 0.5355844090544312
Energy: 0.5314443872513216
Energy: 0.5546564954070279
Energy: 0.5312925680671485
Energy: 0.5549867473845576
Energy: 0.5314344182330809
Energy: 0.5549667096648484
Energy: 0.5313756476970639
Energy: 0.5024658642989569
Energy: 0.5635557342556979
Energy: 0.5024625895473406
Energy: 0.5635620444703318
Energy: 0.5024616920637379
Energy: 0.5635497254509731
Energy: 0.5024673219690204
Energy: 0.5309232055399691
Energy: 0.7560555337256225
Energy: 0.5314017326833468
Energy: 0.7560474470736007
Energy: 0.5309091587898488
Energy: 0.7560566602091654
Energy: 0.5314018927667066
Energy: 0.5330869857427526
Energy: 0.5659956430248833
Energy: 0.5330828818288236
Energy: 0.5660417018199223
Energy: 0.5330834321140335
Energy: 0.5660122495087386
Energy: 0.533083231764838
Energy: 0.5546815459578232
Energy: 0.5451265100109035
Energy: 0.5546874360617914
Energy: 0.5452155224510657
Energy: 0.5546787873736166
Energy: 0.5452305743766889
Energy: 0.5546824713145561
Energy: 0.515938900659262
Energy: 0.5364459988994913
Energy: 0.5159056961341659
Energy: 0.536364287104764
Energy: 0.5159051025856721
Energy: 0.5364594749529915
Energy: 0.515941100456382
Energy: 0.5793351845279584
Energy: 0.6464831545219545
Energy: 0.5789935986406793
Energy: 0.6464831545228666
Energy: 0.578037009232049
Energy: 0.6464831545201305
Energy: 0.5776300085195741
Energy: 0.6301970176543802
Energy: 0.38646233345560743
Energy: 0.6296804201096273
Energy: 0.3860151478633375
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Energy: 0.49475448439781256
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Energy: 0.6096601828258436
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Energy: 0.6392496463079664
Energy: 0.5301149147460504
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Energy: 0.5201195819828717
Energy: 0.5295498464234549
Energy: 0.5200889829280293
Energy: 0.529555134784264
Energy: 0.5200955089257694
Energy: 0.5295509232121595
Energy: 0.5287045779231488
Energy: 0.5355286872930758
Energy: 0.5287032517312816
Energy: 0.5356331584123014
Energy: 0.5287088419559863
Energy: 0.5356604974739094
Energy: 0.5287039109691989
Energy: 0.5355843109875178
Energy: 0.5609141929432162
Energy: 0.5356432956046365
Energy: 0.5609424581920489
Energy: 0.5356302251695892
Energy: 0.5609691841816616
Energy: 0.5356224620290553
Energy: 0.4938639568566932
Energy: 0.5619603943853952
Energy: 0.4938972648555844
Energy: 0.5619855398261916
Energy: 0.4938753350790239
Energy: 0.5619981165746286
Energy: 0.4938969906059249
Energy: 0.529619345827787
Energy: 0.3955777397772645
Energy: 0.5296205658255454
Energy: 0.3955777397809127
Energy: 0.5296227495487955
Energy: 0.39557773978182476
Energy: 0.5296017570111614

minimum gb energy = 0.3616273883054952 eV
minimum distance =  2.36756353947157 Angstroms
sigma value = 113


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

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Energy: 0.11714799344055259
Energy: -0.008151315150401973
Energy: 0.1166168149456762
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Energy: -0.36201015052134516
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Energy: -0.27691835258454944
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Energy: 0.625814580463642
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Energy: -0.42876024227761056
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Energy: -0.4292604584636643
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Energy: -0.44677186824567444
Energy: 0.6003799262776462
Energy: -0.42927692375333226
Energy: -0.2746099385912241
Energy: 0.3262958698564964
Energy: -0.27478866381564965
Energy: 0.32611250911624506
Energy: -0.2742994617823734
Energy: 0.32652827466232304
Energy: -0.27406622730142305
Energy: -0.46457992964261485
Energy: 0.6246230372866461
Energy: -0.4625017733058674
Energy: 0.6246025733994128
Energy: -0.4654785276693615
Energy: 0.6246142409208696
Energy: -0.46516286420487357
Energy: 0.6404320849851559
Energy: -0.15271964705082042
Energy: 0.6403935961043576
Energy: 0.043085716174180326
Energy: 0.6395126399116545
Energy: 0.004680781703298694
Energy: 0.6395389778159083

minimum gb energy = -0.5451178397713965 eV
minimum distance =  2.40393839555089 Angstroms
sigma value = 365


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

Energy: 0.2684729674155351
Energy: 0.27102832159326884
Energy: 0.26847296741668275
Energy: 0.27102832159326884
Energy: 0.2684729674155351
Energy: 0.2710283215944164
Energy: 0.26847296741668275
Energy: 1.7860246932869364
Energy: 0.9733829792911176
Energy: 1.7860246903950636
Energy: 0.9733829792911176
Energy: 1.786024689693033
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Energy: 1.7860246886950468
Energy: 0.26847296741668275
Energy: 0.2710283215967117
Energy: 0.26847296741783033
Energy: 0.2710283215944164
Energy: 0.26847296741783033
Energy: 0.2710283215967117
Energy: 0.26847296741783033
Energy: 3.03931365304482
Energy: 0.9733829792911176
Energy: 3.0393136530459675
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Energy: 3.039313653047115
Energy: 0.9733829792911176
Energy: 3.039313653047115
Energy: 0.2684729674155351
Energy: 0.27102832159326884
Energy: 0.2684729674155351
Energy: 0.2710283215944164
Energy: 0.2684729674155351
Energy: 0.27102832159212126
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Energy: 1.7860246902344752
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Energy: 1.786024688272905
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Energy: 1.7860246911991804
Energy: 0.9733829792911176
Energy: 1.7860246915008742
Energy: 0.26847296741668275
Energy: 0.27102832159556406
Energy: 0.26847296741897797
Energy: 0.27102832159556406
Energy: 0.26847296741668275
Energy: 0.27102832159556406
Energy: 0.26847296741897797
Energy: 2.210473218673709
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Energy: 0.9733829792922652
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Energy: 0.2710283215944164
Energy: 0.2684729674155351
Energy: 0.27102832159326884
Energy: 0.2684729674155351
Energy: 0.27102832159556406
Energy: 0.2684729674155351
Energy: 1.7860246885367532
Energy: 0.9733829792911176
Energy: 1.7860246952691374
Energy: 0.9733829792911176
Energy: 1.7860246888372735
Energy: 0.9733829792911176
Energy: 1.7860246921329261
Energy: 0.26847296741783033
Energy: 0.27102832159556406
Energy: 0.26847296741668275
Energy: 0.2710283215967117
Energy: 0.26847296741783033
Energy: 0.27102832159556406
Energy: 0.26847296741668275
Energy: 2.2104732134910554
Energy: 0.9733829792922652
Energy: 2.210473214194234
Energy: 0.9733829792922652
Energy: 2.2104732133442124
Energy: 0.9733829792922652
Energy: 2.2104732140485384
Energy: 0.2684729674143875
Energy: 0.27102832159326884
Energy: 0.26847296741668275
Energy: 0.2710283215944164
Energy: 0.2684729674155351
Energy: 0.2710283215944164
Energy: 0.26847296741668275
Energy: 2.210473220863525
Energy: 0.9733829792911176
Energy: 2.2104732191210723
Energy: 0.9733829792922652
Energy: 2.210473227506447
Energy: 0.9733829792911176
Energy: 2.2104732135518534
Energy: 0.26847296741668275
Energy: 0.2710283215967117
Energy: 0.26847296741783033
Energy: 0.2710283215944164
Energy: 0.26847296741668275
Energy: 0.2710283215967117
Energy: 0.26847296741668275
Energy: 2.2104732153769087
Energy: 0.9733829792922652
Energy: 2.210473213914345
Energy: 0.9733829792922652
Energy: 2.210473214157536
Energy: 0.9733829792922652
Energy: 2.2104732135036795
Energy: 0.2684729674155351
Energy: 0.27102832159326884
Energy: 0.2684729674143875
Energy: 0.2710283215944164
Energy: 0.2684729674155351
Energy: 0.27102832159326884
Energy: 0.2684729674143875
Energy: 2.210473228552607
Energy: 0.9733829792922652
Energy: 2.210473216103013
Energy: 0.9733829792911176
Energy: 2.2104732143009103
Energy: 0.9733829792911176
Energy: 2.2104732149834314
Energy: 0.26847296741668275
Energy: 0.2710283215944164
Energy: 0.26847296741897797
Energy: 0.27102832159556406
Energy: 0.26847296741668275
Energy: 0.2710283215944164
Energy: 0.26847296741897797
Energy: 2.2104732241740965
Energy: 0.9733829792911176
Energy: 2.210473213681482
Energy: 0.9733829792911176
Energy: 2.2104732136768916
Energy: 0.9733829792911176
Energy: 2.2104732178179494

minimum gb energy = 0.2684729674143875 eV
minimum distance =  2.30078818773949 Angstroms
sigma value = 23