Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000
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=2.836713165044785
cohesive_energy=4.485771163676649
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: 1.0570412415677015
Energy: 1.8282792490865047
Energy: 1.0570412415754176
Energy: 1.8282792468642033
Energy: 1.0570412415770347
Energy: 1.8282792468593059
Energy: 1.0570412415555035
Energy: 1.0879841606234768
Energy: 1.6819601009722522
Energy: 1.0879841605613318
Energy: 1.6819699783275217
Energy: 1.087984160572698
Energy: 1.6819601843545617
Energy: 1.0879841605292195
Energy: 1.6814931778103666
Energy: 1.6331820814297737
Energy: 1.6814931778087494
Energy: 1.6331821282379704
Energy: 1.6814931778099507
Energy: 1.633182066202038
Energy: 1.6814931778103666
Energy: 1.0879841604824603
Energy: 1.6819702776309007
Energy: 1.0879841605044076
Energy: 1.6819609333488168
Energy: 1.0879841605076883
Energy: 1.6819736803625922
Energy: 1.0879841604556617
Energy: 1.0570412416201438
Energy: 1.8282792482456278
Energy: 1.057041241596949
Energy: 1.828279246597187
Energy: 1.0570412415514376
Energy: 1.8282792477904202
Energy: 1.0570412416095631
Energy: 1.0879841606129421
Energy: 1.6819858060857487
Energy: 1.0879841606722687
Energy: 1.681965138209338
Energy: 1.0879841606312393
Energy: 1.681970260718962
Energy: 1.0879841606609026

minimum gb energy = 1.0570412415514376 eV
minimum distance =  2.42989968585451 Angstroms
sigma value = 5


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

Energy: 3.2436463523046704
Energy: 3.337589207992466
Energy: 3.24364635230169
Energy: 3.3375892079909755
Energy: 3.2436463523001997
Energy: 3.337589207991969
Energy: 3.243646352300696
Energy: 3.149610883387309
Energy: 3.1996177852409793
Energy: 3.149601653034106
Energy: 3.1996177852300507
Energy: 3.149610236990734
Energy: 3.199617785233528
Energy: 3.1496138267153784
Energy: 3.1474861326532704
Energy: 3.1757854858970416
Energy: 3.1473650274700837
Energy: 3.1755793879443224
Energy: 3.1472663922000583
Energy: 3.1757854857446324
Energy: 3.1474402436221434
Energy: 3.0720780123270726
Energy: 3.223408204012949
Energy: 3.072078012326079
Energy: 3.223388597510847
Energy: 3.072078012326079
Energy: 3.223408225192057
Energy: 3.072078012326079
Energy: 3.0767830425662313
Energy: 3.1913124691609664
Energy: 3.0767009492139636
Energy: 3.1913124691619603
Energy: 3.076791979640509
Energy: 3.1913124691604695
Energy: 3.0767337356637667
Energy: 3.149923313875554
Energy: 3.1972258309280885
Energy: 3.14992331387456
Energy: 3.1972258309280885
Energy: 3.1499233138780376
Energy: 3.197225830927592
Energy: 3.14992331387456
Energy: 3.2403092239244202
Energy: 3.2064862484731655
Energy: 3.24030920162516
Energy: 3.2064862484731655
Energy: 3.240309171845337
Energy: 3.2064862484731655
Energy: 3.240309271629606
Energy: 3.163854593668218
Energy: 3.208646603775148
Energy: 3.163854593668218
Energy: 3.208646603774651
Energy: 3.1638545936711986
Energy: 3.2086466037741546
Energy: 3.163854593667721
Energy: 3.1495454610182074
Energy: 3.1837622364677243
Energy: 3.149545248246646
Energy: 3.1837622364677243
Energy: 3.1495454161615624
Energy: 3.183762236467228
Energy: 3.1495453635184067
Energy: 3.1634629432400194
Energy: 3.056460110526863
Energy: 3.1634629499301314
Energy: 3.056460110526863
Energy: 3.163462945610921
Energy: 3.056460110526863
Energy: 3.1634629442787507
Energy: 3.110408523914305
Energy: 3.1585911492167202
Energy: 3.110408523914802
Energy: 3.1585911492167202
Energy: 3.1104085239152983
Energy: 3.158591149217217
Energy: 3.110408523914802
Energy: 3.155493247924533
Energy: 3.1582928685215776
Energy: 3.1554932479295004
Energy: 3.15829286714723
Energy: 3.1554932479324806
Energy: 3.1582928683324103
Energy: 3.155493247933474
Energy: 3.1401678873635426
Energy: 3.3088175916605134
Energy: 3.140167887362052
Energy: 3.198958214639405
Energy: 3.140167887368013
Energy: 3.30872984486498
Energy: 3.1401678873640395
Energy: 3.1492057669340134
Energy: 3.160030793446308
Energy: 3.149205766932523
Energy: 3.160030793446308
Energy: 3.1492057669340134
Energy: 3.160030793445811
Energy: 3.149205766933517
Energy: 3.0650095735201743
Energy: 3.1500781057947593
Energy: 3.065009573519678
Energy: 3.1500781057947593
Energy: 3.065009573519678
Energy: 3.150078105794263
Energy: 3.065009573519181
Energy: 3.072209967719321
Energy: 3.1818236887235445
Energy: 3.080796619593826
Energy: 3.1826527570730065
Energy: 3.0808138690313207
Energy: 3.1826526092647343
Energy: 3.080792965258398
Energy: 3.146047372084688
Energy: 3.181665977463863
Energy: 3.1460473720841917
Energy: 3.18166597746436
Energy: 3.1460473720836952
Energy: 3.181665977463863
Energy: 3.1460473720841917
Energy: 3.165013080733482
Energy: 3.1650227356460796
Energy: 3.1479716246461718
Energy: 3.1650227356445892
Energy: 3.165030499995005
Energy: 3.165022735646576
Energy: 3.165028584198365
Energy: 3.185095607793597
Energy: 3.171877358456474
Energy: 3.1850956077945902
Energy: 3.1718773645676572
Energy: 3.1850956077940933
Energy: 3.171877182628514
Energy: 3.1850956077945902
Energy: 3.163624589453246
Energy: 3.148014406644693
Energy: 3.1636245894517563
Energy: 3.149917698533116
Energy: 3.163624589450763
Energy: 3.149903552219957
Energy: 3.163624589450266
Energy: 3.108547838450323
Energy: 3.071892164164828
Energy: 3.1085477637254346
Energy: 3.0718921641643315
Energy: 3.1085477853826795
Energy: 3.0718921641643315
Energy: 3.108547799754444
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Energy: 3.0519884072830012
Energy: 3.129136734883401
Energy: 3.0519884289447163
Energy: 3.1291367348829047
Energy: 3.051988526209649
Energy: 3.1291367348824077
Energy: 3.1332198753993117
Energy: 3.1813488131570242
Energy: 3.1332146731811923
Energy: 3.181348823588457
Energy: 3.1332318624766335
Energy: 3.181348818045275
Energy: 3.133230826600718
Energy: 3.11960947104424
Energy: 3.1497871599960217
Energy: 3.119609471043247
Energy: 3.149787155064058
Energy: 3.11960947104424
Energy: 3.149787163803318
Energy: 3.11960947104424
Energy: 3.2392083456287377
Energy: 3.2079466349409045
Energy: 3.2392083456267513
Energy: 3.2079466349344927
Energy: 3.239208345629234
Energy: 3.2079466349325054
Energy: 3.239208345627248
Energy: 3.141464554720061
Energy: 3.2554488925838987
Energy: 3.1414653026631174
Energy: 3.255448892616142
Energy: 3.14146524801403
Energy: 3.255448892854984
Energy: 3.1414651052623133
Energy: 3.079728013912982
Energy: 3.1702111305105167
Energy: 3.079728025710814
Energy: 3.1702111303580627
Energy: 3.0797484346794293
Energy: 3.1702111304310385
Energy: 3.0797280713078297
Energy: 3.189345230516864
Energy: 3.1585417573858487
Energy: 3.189345228931989
Energy: 3.1585417573838614
Energy: 3.189345229270631
Energy: 3.1585417573843584
Energy: 3.1893452288674573
Energy: 3.1548668896282446
Energy: 3.1396185299745523
Energy: 3.154866889627251
Energy: 3.1396185300604436
Energy: 3.1548668896282446
Energy: 3.139618530042064
Energy: 3.154866889628741
Energy: 3.1843288436909702
Energy: 3.304635612075158
Energy: 3.184328843689977
Energy: 3.3046356120746614
Energy: 3.184328843689977
Energy: 3.3046356120726745
Energy: 3.184328843689977
Energy: 3.1997260219986203
Energy: 3.2955171471469638
Energy: 3.199620088894874
Energy: 3.295517147143486
Energy: 3.199925225359043
Energy: 3.2955171471529243
Energy: 3.199374362652403
Energy: 3.1275727985731243
Energy: 3.1242981906423983
Energy: 3.1275682876822835
Energy: 3.1242981906433918
Energy: 3.1275749494758545
Energy: 3.1242981906349474
Energy: 3.1275736216963548
Energy: 3.1428395035440952
Energy: 3.124060722925867
Energy: 3.142839503534702
Energy: 3.12406072292239
Energy: 3.142839503533709
Energy: 3.1240607229253703
Energy: 3.1428395035401664
Energy: 3.0703018410565392
Energy: 3.1674652970737323
Energy: 3.0703018410565392
Energy: 3.1674652965618177
Energy: 3.0703018410565392
Energy: 3.1674652979526035
Energy: 3.0703018410565392
Energy: 3.103078868535022
Energy: 3.1798673753845033
Energy: 3.0920351709609752
Energy: 3.1798673753840068
Energy: 3.092155200096233
Energy: 3.1798673753845033
Energy: 3.103268349665908
Energy: 3.2329853915438305
Energy: 3.1988213971739254
Energy: 3.232985391795046
Energy: 3.1988214035566904
Energy: 3.232985391594453
Energy: 3.198821407043769
Energy: 3.232985391831805
Energy: 3.1408413014613754
Energy: 3.2127557234172097
Energy: 3.140859953996638
Energy: 3.21275572341572
Energy: 3.140847111522214
Energy: 3.2127557234172097
Energy: 3.140865827352438
Energy: 3.1571736393432626
Energy: 3.1904048991452867
Energy: 3.1571540752057907
Energy: 3.190404902053888
Energy: 3.1571454803182344
Energy: 3.190404900470502
Energy: 3.1571571546674466
Energy: 3.140000456972771
Energy: 3.1920036487416223
Energy: 3.1400004569737643
Energy: 3.1920036486800263
Energy: 3.140000456975254
Energy: 3.1920036487297008
Energy: 3.1400004569747573
Energy: 3.1542287375125704
Energy: 3.0589939238446036
Energy: 3.1542287375830624
Energy: 3.0589939238451
Energy: 3.1542287386486176
Energy: 3.0589939238446036
Energy: 3.154228738726561
Energy: 3.174774465522068
Energy: 3.234246387759719
Energy: 3.1747744653442798
Energy: 3.234246387759719
Energy: 3.1747744654212746
Energy: 3.234246387759719
Energy: 3.1747744654714003
Energy: 3.158348840399016
Energy: 3.1572698072174648
Energy: 3.158348840399016
Energy: 3.1572698072194516
Energy: 3.1583488404000093
Energy: 3.1572698072174648
Energy: 3.1583488403980216
Energy: 3.103712694959655
Energy: 3.171823262849834
Energy: 3.103712694958661
Energy: 3.1718232628493377
Energy: 3.103712694958661
Energy: 3.171823262850331
Energy: 3.103712694958164
Energy: 3.1505049735516386
Energy: 3.1599629594336887
Energy: 3.150504973548658
Energy: 3.159962959434185
Energy: 3.1505049735476645
Energy: 3.1599629594336887
Energy: 3.150504973550645
Energy: 3.0617869602623755
Energy: 3.172774018233528
Energy: 3.061786959914837
Energy: 3.172774018231541
Energy: 3.061786960402908
Energy: 3.172774018228064
Energy: 3.0617869605349957
Energy: 3.0900160236513208
Energy: 3.2007973199252038
Energy: 3.090016015421943
Energy: 3.200797319926197
Energy: 3.0900160141786897
Energy: 3.200797319924707
Energy: 3.0900160097487053
Energy: 3.132577220883597
Energy: 3.17096654139871
Energy: 3.132577220885584
Energy: 3.17096654139871
Energy: 3.132577220868243
Energy: 3.1709665413992068
Energy: 3.132577220888068

minimum gb energy = 3.0519884072830012 eV
minimum distance =  2.14261388800214 Angstroms
sigma value = 401


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

Energy: 3.180147971441606
Energy: 3.1417582298065265
Energy: 3.180147971438787
Energy: 3.1417582290743886
Energy: 3.180147971436532
Energy: 3.1417582291172415
Energy: 3.1801479714337124
Energy: 3.1501040445362856
Energy: 3.0669961800118033
Energy: 3.1501040444776964
Energy: 3.0669961800118033
Energy: 3.150104044587596
Energy: 3.0669961800123673
Energy: 3.1501040445323905
Energy: 3.031371419344583
Energy: 3.0798509106617935
Energy: 3.0313714259838513
Energy: 3.0798509106612295
Energy: 3.0313714227713238
Energy: 3.0798509106601015
Energy: 3.0313714163349905
Energy: 3.104545596778892
Energy: 3.0972747358559656
Energy: 3.1045449789394506
Energy: 3.0972688581863306
Energy: 3.1045464758262855
Energy: 3.0972537742493325
Energy: 3.104545699585727
Energy: 3.066879134602887
Energy: 3.0850834840002825
Energy: 3.066879134615292
Energy: 3.085137711566189
Energy: 3.0668791345837163
Energy: 3.085132627762138
Energy: 3.066879134608526
Energy: 3.1356987826787606
Energy: 3.112481796676529
Energy: 3.1356987826787606
Energy: 3.1124817855340727
Energy: 3.1356987826742495
Energy: 3.1124817781148413
Energy: 3.1356987826843987
Energy: 3.158905962150873
Energy: 3.098567589398667
Energy: 3.1589059621514375
Energy: 3.098567589397539
Energy: 3.1589059621531286
Energy: 3.098567589398667
Energy: 3.158905962155384
Energy: 3.1341112426996895
Energy: 3.0705329635399883
Energy: 3.1340909490064015
Energy: 3.070532996147822
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Energy: 3.070542022997826
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Energy: 3.126200170217595
Energy: 3.1045046725129617
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Energy: 3.0497430267611154
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Energy: 3.106665633218149
Energy: 3.1016067571127723
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Energy: 3.1015674967183315
Energy: 3.1066455943060145
Energy: 3.1015630974730324
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Energy: 3.1417582289470096
Energy: 3.145518799083806
Energy: 3.14175822821887
Energy: 3.145524010014141
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Energy: 2.977791303186173
Energy: 3.0560070587363617
Energy: 2.9777913031867365
Energy: 3.0560070587380532
Energy: 2.9777913031850454
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Energy: 3.0343559389601733
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Energy: 3.0716796531572776
Energy: 3.055238696180027
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Energy: 3.0923193645744833
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Energy: 3.119444575261351
Energy: 3.027461310134413
Energy: 3.014405555569806
Energy: 3.1729575193128374
Energy: 3.0144055549521305
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Energy: 3.0144055536659815
Energy: 3.1728648372650534
Energy: 3.0144055559102196
Energy: 3.023102026038633
Energy: 3.133913088500077
Energy: 3.0231020260408887
Energy: 3.1339960033214873
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Energy: 3.134158304599347
Energy: 3.0231020260408887
Energy: 3.124594880190055
Energy: 3.106645596777383
Energy: 3.124594880189491
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Energy: 3.1245948801923107
Energy: 3.1066456039222228
Energy: 3.1245948801911827
Energy: 3.180147971432585
Energy: 3.1417582294875395
Energy: 3.180147971446117
Energy: 3.141758229811037
Energy: 3.180147971441606
Energy: 3.141758229205715
Energy: 3.1801479714438616
Energy: 3.150104044798375
Energy: 3.0669961800134953
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Energy: 3.0669961800134953
Energy: 3.1501040447504987
Energy: 3.066996180012931
Energy: 3.1501040445718087
Energy: 3.031371411457558
Energy: 3.079850910662921
Energy: 3.0313714127251004
Energy: 3.0798509106601015
Energy: 3.031371407974484
Energy: 3.0798509106606655
Energy: 3.0313714099245437
Energy: 3.1045326754631914
Energy: 3.097256243587787
Energy: 3.1045321723608468
Energy: 3.0972557235621583
Energy: 3.104533319679274
Energy: 3.0972538246050085
Energy: 3.1045316859941763
Energy: 3.0668791345149775
Energy: 3.085127614424765
Energy: 3.066879134465922
Energy: 3.085093802766654
Energy: 3.06687913447438
Energy: 3.085104223286993
Energy: 3.0668791344839654
Energy: 3.1356987826855263
Energy: 3.112481650251397
Energy: 3.135698782681579
Energy: 3.1124815129244965
Energy: 3.135698782678196
Energy: 3.112481539809477
Energy: 3.1356987826804517
Energy: 3.158905962155384
Energy: 3.0985675893936433
Energy: 3.1589059621548206
Energy: 3.0985675893925158
Energy: 3.1589059621548206
Energy: 3.0985675893936433
Energy: 3.1589059621548206
Energy: 3.1340926872341823
Energy: 3.070503694892614
Energy: 3.1340823730831535
Energy: 3.067912769851779
Energy: 3.1340909264487893
Energy: 3.0705419900332784
Energy: 3.1340908153508007
Energy: 3.1262001617911683
Energy: 3.0478034013769735
Energy: 3.1262001664989834
Energy: 3.086182745988706
Energy: 3.1262099804006103
Energy: 3.104514413167704
Energy: 3.126209978142276
Energy: 3.027112844817526
Energy: 3.119389856113697
Energy: 3.025815097379391
Energy: 3.1194337011855726
Energy: 3.0271146160944324
Energy: 3.1195170552317344
Energy: 3.0260880805184667
Energy: 3.014632955711348
Energy: 3.1742843791034265
Energy: 3.0146329557124756
Energy: 3.1744050123977963
Energy: 3.0146329557136036
Energy: 3.1743846681605565
Energy: 3.014632955711348
Energy: 3.023102026037505
Energy: 3.1341601888425425
Energy: 3.0231020260380697
Energy: 3.1341554002012204
Energy: 3.023102026038633
Energy: 3.1341776688337943
Energy: 3.023102026037505
Energy: 3.0935550740180586
Energy: 3.1066456070006048
Energy: 3.093490199860576
Energy: 3.1066456129313664
Energy: 3.093596673600982
Energy: 3.1066455719118173
Energy: 3.093511921886304
Energy: 3.145763981556308
Energy: 3.14175823238841
Energy: 3.1457468745218886
Energy: 3.1417582313716292
Energy: 3.1456431321292277
Energy: 3.1417582311084633
Energy: 3.1456447913111503
Energy: 2.9777913031867365
Energy: 3.0560070587380532
Energy: 2.977791303185609
Energy: 3.0560070587380532
Energy: 2.9777913031867365
Energy: 3.0560070587380532
Energy: 2.977791303184481

minimum gb energy = 2.977791303184481 eV
minimum distance =  2.17667918935761 Angstroms
sigma value = 311


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

Energy: 2.8659321129484687
Energy: 2.8194430519827467
Energy: 2.8067653128488033
Energy: 2.9069690010707028
Energy: 2.8659321129491198
Energy: 2.819440707139014
Energy: 2.8067653128520584
Energy: 2.7463790771665177
Energy: 2.6561272357781744
Energy: 2.7886383858762755
Energy: 2.7097848132753817
Energy: 2.7463790771476657
Energy: 2.656127235778826
Energy: 2.7886385614600675
Energy: 2.7616942627530494
Energy: 2.9448218210451436
Energy: 2.764946540235574
Energy: 2.9237923089580145
Energy: 2.7620776148631014
Energy: 2.9448218210379817
Energy: 2.7649465403117213
Energy: 2.883930672443206
Energy: 2.866821437226898
Energy: 2.8623585824396245
Energy: 2.866789338292335
Energy: 2.8824714294886724
Energy: 2.86689688358869
Energy: 2.8623585555768574
Energy: 2.8724214789098186
Energy: 2.8954833950347703
Energy: 2.8641762382504385
Energy: 2.895483395042583
Energy: 2.8724214789039593
Energy: 2.895483395047792
Energy: 2.864176905681746
Energy: 2.7419555793111097
Energy: 2.7461276705247957
Energy: 2.7419557984804617
Energy: 2.746127373883812
Energy: 2.7419559121921213
Energy: 2.7461212298560347
Energy: 2.741955674740074
Energy: 2.827389947034695
Energy: 2.807332774574106
Energy: 2.827391262982
Energy: 2.8073331559215986
Energy: 2.827394602057719
Energy: 2.8073439366441297
Energy: 2.827421760009089
Energy: 2.8154809487906713
Energy: 2.79720194905683
Energy: 2.7643552938936153
Energy: 2.797199327897667
Energy: 2.815480948780254
Energy: 2.7971983827159144
Energy: 2.7643552938942664
Energy: 2.8157396383789335
Energy: 2.7891883778663544
Energy: 2.7589023021742323
Energy: 2.7891883778676565
Energy: 2.8157396383828397
Energy: 2.78918837786375
Energy: 2.758902302313504
Energy: 2.689438376437367
Energy: 2.7550628689625736
Energy: 2.7272858511035953
Energy: 2.7816333790816707
Energy: 2.6894383764308563
Energy: 2.7550628692176793
Energy: 2.727278386371207
Energy: 2.70199615675856
Energy: 2.745735501546843
Energy: 2.701674946659587
Energy: 2.747733093575388
Energy: 2.7019961567982462
Energy: 2.745735501537077
Energy: 2.7016749466582843
Energy: 2.873309485353221
Energy: 2.9062857089447838
Energy: 2.8733089286549047
Energy: 2.9196925338541257
Energy: 2.8733156098702444
Energy: 2.906269663970261
Energy: 2.8733089080996383
Energy: 2.827307812731624
Energy: 2.8271348946371253
Energy: 2.827310453841495
Energy: 2.8271347318316367
Energy: 2.8273104046350888
Energy: 2.8271341685141
Energy: 2.8273103967318467
Energy: 2.707120332671711
Energy: 2.809575995712799
Energy: 2.707120332682128
Energy: 2.8059398029680307
Energy: 2.7071203326801747
Energy: 2.808895765111505
Energy: 2.7071203327133504
Energy: 2.8229702380899164
Energy: 2.8543165481514134
Energy: 2.8229702381445776
Energy: 2.8543165448258665
Energy: 2.822970238247389
Energy: 2.8543115893065676
Energy: 2.8229702381230917
Energy: 2.837670601332413
Energy: 2.7994309028010207
Energy: 2.837665970950339
Energy: 2.7994357148524576
Energy: 2.8376659853159207
Energy: 2.7994372357017867
Energy: 2.837665986176266
Energy: 2.7532902798046104
Energy: 2.6713627543479133
Energy: 2.752427410520748
Energy: 2.6713627543466107
Energy: 2.7532902798065635
Energy: 2.6713627543466107
Energy: 2.752427397275174
Energy: 2.7752697049940576
Energy: 2.8063876050574694
Energy: 2.7754738854404395
Energy: 2.9588882147655924
Energy: 2.775270279554678
Energy: 2.8078602935853243
Energy: 2.775529252568271
Energy: 2.914888768026122
Energy: 2.859833654594914
Energy: 2.8475967656750507
Energy: 2.8598336557780475
Energy: 2.8488665928751584
Energy: 2.8598336540300417
Energy: 2.8475999925280746
Energy: 2.8638566674927834
Energy: 2.8172030358703966
Energy: 2.8662117951546557
Energy: 2.8172667547048182
Energy: 2.869290902245383
Energy: 2.817202958526969
Energy: 2.8662117823190862
Energy: 2.7767772328171887
Energy: 2.7368578279905984
Energy: 2.776785807632352
Energy: 2.7368723909934993
Energy: 2.7767257450698994
Energy: 2.736858097924365
Energy: 2.776772979855077
Energy: 2.8209314618295536
Energy: 2.7014832896289707
Energy: 2.799864028285902
Energy: 2.7022107722594564
Energy: 2.817988108923983
Energy: 2.7014832896283196
Energy: 2.82743113212446
Energy: 2.8852261206551457
Energy: 2.8420019641847643
Energy: 2.9036713874807862
Energy: 2.8819493406592076
Energy: 2.864719546129167
Energy: 2.842001964183462
Energy: 2.8115096905257593
Energy: 2.834172689021468
Energy: 2.8086371287114265
Energy: 2.8040734639769296
Energy: 3.01455084816836
Energy: 2.834172689024723
Energy: 2.8086371287094734
Energy: 2.8040776342877307
Energy: 2.789395727010297
Energy: 2.6983932569087528
Energy: 2.7606486418949663
Energy: 2.925263168855284
Energy: 2.789395758927765
Energy: 2.698393256910706
Energy: 2.784965354109019
Energy: 2.961873152063741
Energy: 2.7673201885256806
Energy: 2.892527477517195
Energy: 2.835085845490136
Energy: 2.961873151672618
Energy: 2.7673201975398163
Energy: 2.8925274774677425
Energy: 2.775104334120103
Energy: 2.8520943381539743
Energy: 2.8528776604579607
Energy: 2.8520914546577454
Energy: 2.78481388997534
Energy: 2.852091477287742
Energy: 2.7848138899746884
Energy: 2.821170095127555
Energy: 2.7377734688826023
Energy: 2.8211700951314618
Energy: 2.737773468881951
Energy: 2.8211700951184695
Energy: 2.7377734688832533
Energy: 2.8211700951106566
Energy: 2.782603765857421
Energy: 2.7676943968871286
Energy: 2.7826037658600256
Energy: 2.767694395014145
Energy: 2.7826037658313774
Energy: 2.767694353307458
Energy: 2.7826037658548164
Energy: 2.7579036336185254
Energy: 2.702070305513215
Energy: 2.7338654139604808
Energy: 2.7025246818318287
Energy: 2.757903633614619
Energy: 2.7020702086447095
Energy: 2.7338654139624343
Energy: 2.8275323428229457
Energy: 2.7868018442350473
Energy: 2.8065606207675904
Energy: 2.7868018455138603
Energy: 2.8597552661248153
Energy: 2.7868018243943133
Energy: 2.7865380609069557
Energy: 2.7026006095995636
Energy: 2.7468157318997246
Energy: 2.728803108499188
Energy: 2.745164251139115
Energy: 2.7026006096243047
Energy: 2.7468157318984225
Energy: 2.7288031220760436
Energy: 2.6940070760401
Energy: 2.777140856368499
Energy: 2.7018689971869803
Energy: 2.7835684784640793
Energy: 2.6940070760388273
Energy: 2.777130866408932
Energy: 2.701876157196864
Energy: 2.884519918778136
Energy: 2.8898953543465233
Energy: 2.8851330094603
Energy: 2.903347927766985
Energy: 2.888576003276752
Energy: 2.918123737874323
Energy: 2.8881318781666057
Energy: 2.956541786205232
Energy: 2.8571754985894167
Energy: 2.800552780753655
Energy: 2.8567598173770845
Energy: 2.817959807052301
Energy: 2.857175498590719
Energy: 2.800552780759515
Energy: 2.7044142802665205
Energy: 2.8137793898517875
Energy: 2.7044055935560376
Energy: 2.813779389858299
Energy: 2.7044091915846775
Energy: 2.8137793898687162
Energy: 2.704452381257184

minimum gb energy = 2.6561272357781744 eV
minimum distance =  2.09059284762999 Angstroms
sigma value = 39


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

Energy: 2.8340711093238165
Energy: 2.998037147054669
Energy: 2.830823127781596
Energy: 2.9980371470800264
Energy: 2.8340752155924442
Energy: 2.998037147081563
Energy: 2.8308415423904214
Energy: 2.8430706661280283
Energy: 2.729372758675913
Energy: 2.84307065342047
Energy: 2.729372758675145
Energy: 2.843070608827603
Energy: 2.729372758674376
Energy: 2.843070584357935
Energy: 2.820878475492933
Energy: 2.799029889273326
Energy: 2.8208784754921643
Energy: 2.7969570904586742
Energy: 2.820878475489894
Energy: 2.7975567823304575
Energy: 2.820878475489894
Energy: 2.995600216270138
Energy: 2.714484111578991
Energy: 2.994914243080176
Energy: 2.7144654574387586
Energy: 2.995737241852036
Energy: 2.7144786403043075
Energy: 2.995574857972629
Energy: 2.9215247355318334
Energy: 2.6934463785927556
Energy: 2.921521894656307
Energy: 2.69347183781813
Energy: 2.9214876921272688
Energy: 2.693435863706792
Energy: 2.921542710326578
Energy: 2.91889844064258
Energy: 2.7838265908382858
Energy: 2.9188984406418124
Energy: 2.783812883986781
Energy: 2.91889844064258
Energy: 2.783777428377451
Energy: 2.91889844064258
Energy: 2.9577047573199433
Energy: 2.766437833650171
Energy: 2.9323673182988044
Energy: 2.7664378336517075
Energy: 2.9323495951193976
Energy: 2.766437833648634
Energy: 2.86215123658272
Energy: 2.876139974878218
Energy: 2.801946788318255
Energy: 2.8761398493939243
Energy: 2.80194456722048
Energy: 2.876140054593744
Energy: 2.801941180458518
Energy: 2.8761399465367803
Energy: 2.976959060202094
Energy: 2.7901517327529213
Energy: 2.976914821419008
Energy: 2.79015154749653
Energy: 2.976778524957607
Energy: 2.790148990713007
Energy: 2.976751041123702
Energy: 2.8063681057606082
Energy: 2.9324272016565414
Energy: 2.8063680980807764
Energy: 2.9324271519660576
Energy: 2.806368109363577
Energy: 2.9324271586266737
Energy: 2.8063576628289226
Energy: 2.8935643504240134
Energy: 2.965869128825724
Energy: 2.893567977857971
Energy: 2.962748925122925
Energy: 2.8081552524836537
Energy: 2.9657028458928885
Energy: 2.808155252482886
Energy: 2.82115375540102
Energy: 2.717490127922588
Energy: 2.8210143857324748
Energy: 2.7174901235346263
Energy: 2.821456275283578
Energy: 2.717490108119637
Energy: 2.821462511467307
Energy: 2.8907234934725667
Energy: 2.6795152098588724
Energy: 2.8907234937583075
Energy: 2.679512005072083
Energy: 2.8907234947898175
Energy: 2.6794959521246984
Energy: 2.89072349463006
Energy: 2.871074657665476
Energy: 2.714438219758492
Energy: 2.8710746576631707
Energy: 2.714507930547475
Energy: 2.8710746576647073
Energy: 2.7145079255043805
Energy: 2.871074657665476
Energy: 2.8759432561489335
Energy: 2.8794171747943067
Energy: 2.8758983513538867
Energy: 2.8794171747935384
Energy: 2.875996284234866
Energy: 2.879417174795075
Energy: 2.763833005121556
Energy: 2.8729267238738228
Energy: 2.804308061947443
Energy: 2.8764165146821163
Energy: 2.80424464062953
Energy: 2.876412346195916
Energy: 2.8045080691291537
Energy: 2.876419989183576
Energy: 2.9270100430385364
Energy: 2.7862565288990275
Energy: 2.927006938814762
Energy: 2.786256528901333
Energy: 2.9270069178282627
Energy: 2.786256528899796
Energy: 2.927006925233915
Energy: 2.851814039400751
Energy: 2.8119857589066912
Energy: 2.8518140394045934
Energy: 2.8155083438740194
Energy: 2.8518140394053613
Energy: 2.815466868266348
Energy: 2.8518140394038243
Energy: 2.9131732775540295
Energy: 2.8764058673268376
Energy: 2.9141595408450596
Energy: 2.8764058311834266
Energy: 2.9141721033007415
Energy: 2.8764118867852355
Energy: 2.913941558703502
Energy: 2.792386418588421
Energy: 2.929924907822964
Energy: 2.792390246055461
Energy: 2.929924909938201
Energy: 2.792337620402861
Energy: 2.9299249077599896
Energy: 2.7924639457533402
Energy: 2.9249848392912305
Energy: 2.6919950486969673
Energy: 2.913723491400856
Energy: 2.6919950486263096
Energy: 2.924821811377916
Energy: 2.691995048385904
Energy: 2.920560756780469
Energy: 2.825886947746316
Energy: 2.7161204477455514
Energy: 2.825886947747853
Energy: 2.7161204481940886
Energy: 2.8258869477470845
Energy: 2.7161204480681405
Energy: 2.8258869477470845
Energy: 3.008493875498301
Energy: 2.7895999901176287
Energy: 3.0084938751326815
Energy: 2.791036694442468
Energy: 3.008493878219528
Energy: 2.789851461027427
Energy: 3.0570707839562066
Energy: 2.8641674370163335
Energy: 2.7527210888751
Energy: 2.864164516883773
Energy: 2.751804355301835
Energy: 2.8641684793875006
Energy: 2.752724178338249
Energy: 2.8641686881987765
Energy: 2.9283359938214177
Energy: 2.775968705074719
Energy: 2.928335969254198
Energy: 2.775968705156903
Energy: 2.928332961038874
Energy: 2.775968704971788
Energy: 2.928335979364976
Energy: 2.9225940152074554
Energy: 2.81015745792407
Energy: 2.9225852357979982
Energy: 2.8101574579233017
Energy: 2.9225977157040073
Energy: 2.81015745792407
Energy: 2.9225859130643648
Energy: 2.924813146595507
Energy: 2.8799617829463005
Energy: 2.9248131465010285
Energy: 2.8799623514974266
Energy: 2.924813146703013
Energy: 2.8799623534053
Energy: 2.9248131466085345
Energy: 2.8534941786492247
Energy: 2.815735385825771
Energy: 2.8534941373951357
Energy: 2.816616558448555
Energy: 2.8533822482662488
Energy: 2.8166347071645688
Energy: 2.853401494281379
Energy: 2.8340235403057634
Energy: 2.998037147043143
Energy: 2.834071129714281
Energy: 2.9980371470615848
Energy: 2.8340462726074445
Energy: 2.9980371470531324
Energy: 2.8340678200341807
Energy: 2.843070539327252
Energy: 2.729372758673608
Energy: 2.8430705604581767
Energy: 2.729372758675145
Energy: 2.8430752418057184
Energy: 2.729372758675145
Energy: 2.8430752762924185

minimum gb energy = 2.6794959521246984 eV
minimum distance =  2.12416228176062 Angstroms
sigma value = 21


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

Energy: 2.6236747789584913
Energy: 2.687703842573199
Energy: 2.6236747789603574
Energy: 2.687703844415616
Energy: 2.6236747789575587
Energy: 2.687703832022262
Energy: 2.62367477895476
Energy: 2.6083563046054423
Energy: 2.4970035267763886
Energy: 2.608353199147861
Energy: 2.497003471363464
Energy: 2.6083540259613596
Energy: 2.4970034814705766
Energy: 2.608360479534969
Energy: 2.6142542957692863
Energy: 2.5646444743698384
Energy: 2.6142542957692863
Energy: 2.564644474239309
Energy: 2.6142542957683537
Energy: 2.5646444742943237
Energy: 2.6142542957683537
Energy: 2.531866995441191
Energy: 2.485462731185805
Energy: 2.5318669947475025
Energy: 2.4854627311867374
Energy: 2.531866996225341
Energy: 2.4854627311876705
Energy: 2.5318669957358306
Energy: 2.4739668963690766
Energy: 2.4756701015408735
Energy: 2.4739668963522856
Energy: 2.4756701015408735
Energy: 2.4739668964035686
Energy: 2.475670101539941
Energy: 2.4739668963065995
Energy: 2.47479283703857
Energy: 2.602238271398478
Energy: 2.47479283703857
Energy: 2.602238268564934
Energy: 2.4747928370395025
Energy: 2.602238269425532
Energy: 2.47479283703857
Energy: 2.4362209879737273
Energy: 2.5237699947485446
Energy: 2.436220987970929
Energy: 2.51744473517441
Energy: 2.4362209879746604
Energy: 2.523678163034276
Energy: 2.4362209879727947
Energy: 2.5354338770319274
Energy: 2.473363862855343
Energy: 2.535487477229405
Energy: 2.4733638992297795
Energy: 2.5350141674635425
Energy: 2.4733638885324565
Energy: 2.5353615337517534
Energy: 2.5526178527138907
Energy: 2.4679085399495087
Energy: 2.552606424191362
Energy: 2.4679085399495087
Energy: 2.552616832485213
Energy: 2.4679085399495087
Energy: 2.539096889729768
Energy: 2.485563404602198
Energy: 2.5247369009417335
Energy: 2.4855634046049966
Energy: 2.524736900786952
Energy: 2.4855634046049966
Energy: 2.5247368997286843
Energy: 2.485563404601265
Energy: 2.431899673364402
Energy: 2.4872206914278516
Energy: 2.4318996738632412
Energy: 2.487220691467941
Energy: 2.4318996680758853
Energy: 2.4872206914847315
Energy: 2.431899673496797
Energy: 2.467531045397673
Energy: 2.506317875626629
Energy: 2.4675310438284614
Energy: 2.50631787563036
Energy: 2.467531043579509
Energy: 2.506317875632226
Energy: 2.4675310444177403
Energy: 2.469788685407145
Energy: 2.4820340456438927
Energy: 2.4697886854034143
Energy: 2.4820340456429597
Energy: 2.469788685399683
Energy: 2.482034045644825
Energy: 2.4697886854034143
Energy: 2.6270591145541857
Energy: 2.873404430981677
Energy: 2.6270625941969996
Energy: 2.873386648192644
Energy: 2.6270627032130793
Energy: 2.873401080543982
Energy: 2.6270626957987
Energy: 2.5428526943789986
Energy: 2.46903986854333
Energy: 2.54285269431559
Energy: 2.469039868544263
Energy: 2.5428526939948526
Energy: 2.4690398685423975
Energy: 2.542852694326783
Energy: 2.5632337238364897
Energy: 2.568114481683181
Energy: 2.5632391492831488
Energy: 2.5681144816878447
Energy: 2.563239113557647
Energy: 2.568114481682248
Energy: 2.563239206680192
Energy: 2.520583002312421
Energy: 2.509872859685729
Energy: 2.520583002318018
Energy: 2.509872859676401
Energy: 2.520583002317085
Energy: 2.5098728596810647
Energy: 2.52058300231522
Energy: 2.538777729199648
Energy: 2.868124355453034
Energy: 2.5387777291753952
Energy: 2.8681243554642277
Energy: 2.5387777291679328
Energy: 2.8681243554632947
Energy: 2.538777729161424
Energy: 2.574738191386021
Energy: 2.47645908126922
Energy: 2.5747381914018783
Energy: 2.476419112993443
Energy: 2.574738191424266
Energy: 2.4765171773289087
Energy: 2.574738191420535
Energy: 2.4793071645885174
Energy: 2.4792695975587424
Energy: 2.4793071645838536
Energy: 2.479269597572735
Energy: 2.479307164590383
Energy: 2.4792695975596755
Energy: 2.4793071645829206
Energy: 2.4838196197728357
Energy: 2.5300423317785485
Energy: 2.489429586233257
Energy: 2.5300423317076977
Energy: 2.483516351020492
Energy: 2.5300423317533838
Energy: 2.4838370685244393
Energy: 2.441888791973549
Energy: 2.5255729043193527
Energy: 2.44192306348158
Energy: 2.525572904333345
Energy: 2.441790562811874
Energy: 2.5255729043734343
Energy: 2.44193994393904
Energy: 2.4674350019408755
Energy: 2.465830037855097
Energy: 2.4674350019408755
Energy: 2.4654317582785445
Energy: 2.467435001946472
Energy: 2.4658520764557834
Energy: 2.4674350019436737
Energy: 2.527687449254757
Energy: 2.4953249578926915
Energy: 2.527687449260354
Energy: 2.495324959707124
Energy: 2.527687449251958
Energy: 2.4953248051996892
Energy: 2.5276874492510255
Energy: 2.474803423741693
Energy: 2.458519815903731
Energy: 2.4747907358200942
Energy: 2.4585198145526905
Energy: 2.474790735524544
Energy: 2.4585198190505495
Energy: 2.474790730942775

minimum gb energy = 2.4318996680758853 eV
minimum distance =  2.19076632405995 Angstroms
sigma value = 113


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

Energy: 2.7793501121805684
Energy: 3.222178353654212
Energy: 2.7793501123517506
Energy: 3.2221783536568154
Energy: 2.7793501123106705
Energy: 3.22217835365213
Energy: 2.7793501123122324
Energy: 2.7718572467231244
Energy: 2.791729089106977
Energy: 2.7718572467231244
Energy: 2.791736921439981
Energy: 2.771857246723645
Energy: 2.791728841773309
Energy: 2.7718572467231244
Energy: 2.746265357637931
Energy: 2.7186902064182825
Energy: 2.7462653649495925
Energy: 2.7186902064188034
Energy: 2.7462493804330768
Energy: 2.7186902063891294
Energy: 2.7462653618638164
Energy: 2.7692456359222897
Energy: 2.784641174654735
Energy: 2.7692456359233306
Energy: 2.784641174654214
Energy: 2.7692456359217688
Energy: 2.784641174654214
Energy: 2.7692456359233306
Energy: 2.7019221082087626
Energy: 3.1001089980482712
Energy: 2.70192210820668
Energy: 3.1001089980482712
Energy: 2.7019221082155305
Energy: 3.100108998050874
Energy: 2.7019221082191747
Energy: 2.683069253039804
Energy: 2.6907981163774495
Energy: 2.6830692530392835
Energy: 2.6907826953415728
Energy: 2.6830692530392835
Energy: 2.6907724518918177
Energy: 2.683069253039804
Energy: 2.694250155039686
Energy: 2.824105762793976
Energy: 2.6942501550412477
Energy: 2.824105762444796
Energy: 2.6942501550480156
Energy: 2.8240888872298155
Energy: 2.6942501550391653
Energy: 2.683336653489274
Energy: 2.628578258689315
Energy: 2.6833366534897944
Energy: 2.628578258691918
Energy: 2.683336653489274
Energy: 2.628578258704365
Energy: 2.683336653489274
Energy: 2.69052904253632
Energy: 2.8576921921897993
Energy: 2.690529042534758
Energy: 2.857692192180949
Energy: 2.6905290425357995
Energy: 2.8576921921918816
Energy: 2.690529042534758
Energy: 2.7376677884011262
Energy: 2.6067437142775782
Energy: 2.7376677884000853
Energy: 2.6067437142775782
Energy: 2.7376677884006058
Energy: 2.6067437142775782
Energy: 2.7376677884000853
Energy: 2.6606995896165655
Energy: 2.622077634194085
Energy: 2.6606995896160455
Energy: 2.622077634196167
Energy: 2.6606995896170864
Energy: 2.6220776341951257
Energy: 2.6606995896160455
Energy: 2.649186125207587
Energy: 2.6753246600618814
Energy: 2.6491861252091486
Energy: 2.6753246600618814
Energy: 2.649186125207587
Energy: 2.6753246600624023
Energy: 2.649186125208628
Energy: 2.621197809976396
Energy: 2.8960283969085383
Energy: 2.6211978099758757
Energy: 2.896028396909059
Energy: 2.6211978099758757
Energy: 2.8960283969085383
Energy: 2.6211978099758757
Energy: 2.6677991196600312
Energy: 2.6709197198759447
Energy: 2.6677991196610726
Energy: 2.6709197198421055
Energy: 2.6677991196610726
Energy: 2.670919719835338
Energy: 2.667799119660552
Energy: 2.6424522321101205
Energy: 2.613316963390216
Energy: 2.6424522321106414
Energy: 2.613316963390216
Energy: 2.6424522321106414
Energy: 2.6133169633907367
Energy: 2.6424522321106414
Energy: 2.6660930539855325
Energy: 3.0139813665189403
Energy: 2.6660714050138874
Energy: 3.0139813665189403
Energy: 2.666100807052091
Energy: 3.013981366519461
Energy: 2.666100786991923
Energy: 2.6646349901123765
Energy: 2.6180325170647665
Energy: 2.6646349901128974
Energy: 2.6180325170039036
Energy: 2.664634990113939
Energy: 2.6180325170767405
Energy: 2.6646349901113355
Energy: 2.707081218804159
Energy: 2.684394197564918
Energy: 2.707081218802076
Energy: 2.684394197567
Energy: 2.707081218804159
Energy: 2.6843941975654384
Energy: 2.707081218807282
Energy: 2.67103559786377
Energy: 2.692034781553726
Energy: 2.6710355978622085
Energy: 2.692034781553726
Energy: 2.6710355978632494
Energy: 2.692034781553726
Energy: 2.671035597864811
Energy: 2.676199643541777
Energy: 3.079119806876784
Energy: 2.6761996429953854
Energy: 3.0791198068773045
Energy: 2.676199630412382
Energy: 3.0791198068773045
Energy: 2.6761996327597597
Energy: 2.742777429542892
Energy: 2.6603795656349707
Energy: 2.7427774286421625
Energy: 2.6603795656349707
Energy: 2.7427774246951753
Energy: 2.6603795656344498
Energy: 2.7427774695029323
Energy: 2.716249762115458
Energy: 2.686279455690513
Energy: 2.716249762115979
Energy: 2.686279455698843
Energy: 2.7162497621164996
Energy: 2.6862794557909413
Energy: 2.716249762115979
Energy: 2.719641488764725
Energy: 2.719866943569624
Energy: 2.719641488764725
Energy: 2.719866943569624
Energy: 2.719641488764725
Energy: 2.7198669435711857
Energy: 2.7196414887642044
Energy: 2.7022134327223295
Energy: 3.1245398008241154
Energy: 2.702213432725926
Energy: 3.1245529340051665
Energy: 2.7022134327212886
Energy: 3.124539154874121
Energy: 2.7022134327228025
Energy: 2.9160324736736607
Energy: 2.7313747420091476
Energy: 2.916032473665852
Energy: 2.7313747420028998
Energy: 2.916032473672099
Energy: 2.7313747420008174
Energy: 2.9160324736762635
Energy: 2.761018187666417
Energy: 2.7107428011215196
Energy: 2.761018187673185
Energy: 2.7107428011230814
Energy: 2.761018189249888
Energy: 2.7107428011230814
Energy: 2.7610151983686073
Energy: 2.7536096645701194
Energy: 2.9287908619061143
Energy: 2.7536096645701194
Energy: 2.928790959773112
Energy: 2.7536096645701194
Energy: 2.9287909077150767
Energy: 2.7536096645701194
Energy: 2.7140229637871163
Energy: 2.9868111988733625
Energy: 2.7140229637886786
Energy: 2.9868112048419753
Energy: 2.7140229637891986
Energy: 2.9868112109157012
Energy: 2.714022963787637
Energy: 2.9130874627227974
Energy: 2.7278077641314002
Energy: 2.9130874627233183
Energy: 2.7278077641319207
Energy: 2.9130874627149885
Energy: 2.727807764130359
Energy: 2.9130874627217564
Energy: 2.6986718939889864
Energy: 2.6597901609007844
Energy: 2.6986718939895074
Energy: 2.6597901609013044
Energy: 2.6986718939889864
Energy: 2.6597901608960983
Energy: 2.6986718939900274
Energy: 2.741471345170106
Energy: 2.7462361967651088
Energy: 2.741471345170106
Energy: 2.7462361967635474
Energy: 2.741471345170106
Energy: 2.746236196762506
Energy: 2.741471345169064
Energy: 2.647409842354737
Energy: 3.0747997886332246
Energy: 2.647409842355778
Energy: 3.0747997886316627
Energy: 2.647409842355778
Energy: 3.0747997886321827
Energy: 2.647409842354737
Energy: 2.9544400989550614
Energy: 2.6710419815696134
Energy: 2.954440095761048
Energy: 2.67104198151443
Energy: 2.954440081718902
Energy: 2.6710419813822455
Energy: 2.9544466935233933
Energy: 2.6965944137789624
Energy: 2.7615812783609224
Energy: 2.696594413681138
Energy: 2.761581278361443
Energy: 2.6965944136946733
Energy: 2.761581278359361
Energy: 2.6965944137035236
Energy: 2.676621293368051
Energy: 2.7192347108726143
Energy: 2.67662129336753
Energy: 2.7192347108918766
Energy: 2.6766212933670093
Energy: 2.719234710855955
Energy: 2.67662129336753
Energy: 2.642323296175798
Energy: 3.0285346180936514
Energy: 2.6423232961763183
Energy: 3.028534618094172
Energy: 2.642323296175277
Energy: 3.0285346180926105
Energy: 2.642323296175798
Energy: 2.9142125401058405
Energy: 2.6136919735481556
Energy: 2.9142125401042787
Energy: 2.6136919735481556
Energy: 2.9142125401047996
Energy: 2.6136919735518
Energy: 2.9142125401058405
Energy: 2.6418494456001365
Energy: 2.6392131712023583
Energy: 2.641849442926012
Energy: 2.63921317120392
Energy: 2.641849433811234
Energy: 2.6392131712033993
Energy: 2.641849436574902
Energy: 2.6483164109016837
Energy: 2.68448372055281
Energy: 2.6483164109016837
Energy: 2.684431103038896
Energy: 2.6483164109016837
Energy: 2.6844923304132995
Energy: 2.648316410902725
Energy: 2.618570588417464
Energy: 2.9900574788010594
Energy: 2.618570588416423
Energy: 2.9900337266862396
Energy: 2.6185705884159027
Energy: 2.990089129665446
Energy: 2.618570588415382
Energy: 2.6499412808763307
Energy: 2.662010955778105
Energy: 2.649941280873728
Energy: 2.662010955778626
Energy: 2.649941280874769
Energy: 2.6620109557791465
Energy: 2.64994128087529
Energy: 2.645785608127398
Energy: 2.612660796715971
Energy: 2.6457856081284388
Energy: 2.612660796715971
Energy: 2.6457856081279183
Energy: 2.6126607967154505
Energy: 2.645785608127398
Energy: 2.670776848568176
Energy: 3.009717540808746
Energy: 2.670776848568176
Energy: 3.009717540807705
Energy: 2.6707768485671353
Energy: 3.009717540808746
Energy: 2.670776848568697
Energy: 2.6799457366215416
Energy: 2.614061920844893
Energy: 2.6799457366215416
Energy: 2.6140619208438522
Energy: 2.6799457366215416
Energy: 2.614061920845934
Energy: 2.6799457366210215
Energy: 2.699841396279911
Energy: 2.6740090637338163
Energy: 2.699841396279911
Energy: 2.6740090637338163
Energy: 2.6998413962778285
Energy: 2.6740090637338163
Energy: 2.699841396289282

minimum gb energy = 2.6067437142775782 eV
minimum distance =  2.07604417190351 Angstroms
sigma value = 365


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

Energy: 1.4615916661082862
Energy: 1.406421515858909
Energy: 1.4615914602727886
Energy: 1.4064163681414028
Energy: 1.4615895227514895
Energy: 1.4064163671066052
Energy: 1.461592391466522
Energy: 4.669647033182605
Energy: 2.4991696852660334
Energy: 3.8535228215432693
Energy: 2.499169685267207
Energy: 3.682416834572459
Energy: 2.499169685267207
Energy: 3.682424619869927
Energy: 1.4615930480428292
Energy: 1.4064163670479441
Energy: 1.4615920553575927
Energy: 1.4064163998644243
Energy: 1.4615912949572254
Energy: 1.406421554000711
Energy: 1.4615923011792065
Energy: 4.30419062312421
Energy: 2.499169685267207
Energy: 3.823025452218387
Energy: 2.499169685268381
Energy: 3.853523005292666
Energy: 2.499169685267207
Energy: 3.6824258315519645
Energy: 1.4615899806607346
Energy: 1.4064214650156752
Energy: 1.4615911557332257
Energy: 1.4064215478318336
Energy: 1.4615906169870383
Energy: 1.406416442334284
Energy: 1.4615913980586
Energy: 3.6824766327583585
Energy: 2.499169685267207
Energy: 3.68241918530872
Energy: 2.4991696852660334
Energy: 3.6824480535523696
Energy: 2.4991696852660334
Energy: 3.6824687667718132
Energy: 1.4615905825502973
Energy: 1.4064165015755141
Energy: 1.4615938330834133
Energy: 1.4064214014499357
Energy: 1.4615881583203925
Energy: 1.406416399406874
Energy: 1.4615913593571572
Energy: 3.8230090246918227
Energy: 2.499169685268381
Energy: 3.85352293545129
Energy: 2.499169685267207
Energy: 3.682563784398847
Energy: 2.499169685267207
Energy: 3.6826846365697716
Energy: 1.4615914416348028
Energy: 1.4064215087538028
Energy: 1.4615914914361965
Energy: 1.4064163728214265
Energy: 1.4615920610818038
Energy: 1.4064214495383955
Energy: 1.4615920259493471
Energy: 3.85352285824669
Energy: 2.499169685267207
Energy: 3.682563395033365
Energy: 2.499169685267207
Energy: 3.682511967799292
Energy: 2.499169685267207
Energy: 3.682685650465863
Energy: 1.4615908232812602
Energy: 1.4064164197636355
Energy: 1.4615921184059735
Energy: 1.4064163631164286
Energy: 1.4615883068516742
Energy: 1.406416376138135
Energy: 1.4615909154856361
Energy: 3.6824952900960874
Energy: 2.4991696852660334
Energy: 3.6824232537094903
Energy: 2.499169685267207
Energy: 3.6824265625041788
Energy: 2.4991696852660334
Energy: 3.6825628078620105
Energy: 1.4615905483118408
Energy: 1.4064215528427226
Energy: 1.4615886600862609
Energy: 1.406416444204421
Energy: 1.4615897808767926
Energy: 1.406416501742107
Energy: 1.4615936033691184
Energy: 3.6824718793163065
Energy: 2.499169685267207
Energy: 3.682447551148246
Energy: 2.4991696852660334
Energy: 3.6824163370747867
Energy: 2.499169685267207
Energy: 3.6824157583319455
Energy: 1.4615915076056978
Energy: 1.4064164407187452
Energy: 1.461589188801307
Energy: 1.4064163708621111
Energy: 1.461590313580815
Energy: 1.406416438159935
Energy: 1.4615926866988296
Energy: 3.6824459094927877
Energy: 2.499169685267207
Energy: 3.6824952488628044
Energy: 2.4991696852660334
Energy: 3.6824467627205277
Energy: 2.4991696852660334
Energy: 3.6824264563324767
Energy: 1.4615903439346791
Energy: 1.4064163723415746
Energy: 1.4615883527837346
Energy: 1.4064163657902402
Energy: 1.4615904486339863
Energy: 1.4064163807712355
Energy: 1.4615911016284233
Energy: 3.682415672960472
Energy: 2.499169685267207
Energy: 3.6824235567883963
Energy: 2.4991696852660334
Energy: 3.6825628220147086
Energy: 2.499169685267207
Energy: 3.6824661895558575
Energy: 1.4616005743796552
Energy: 1.4064214969487456
Energy: 1.4615990867027908
Energy: 1.4064214241167787
Energy: 1.4615914935093128
Energy: 1.4064164343011654
Energy: 1.4615899353293695
Energy: 3.682422849034496
Energy: 2.4991696852660334
Energy: 3.6824708341734973
Energy: 2.499169685267207
Energy: 3.6824227419723154
Energy: 2.499169685267207
Energy: 3.6824164076470907

minimum gb energy = 1.4064163631164286 eV
minimum distance =  2.00546107934434 Angstroms
sigma value = 23