Model name: model_name=Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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=2.863645762205124
cohesive_energy=4.29054709470667
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: 0.01618139415516221
Energy: 0.16762949069201083
Energy: 0.01618139415516221
Energy: 0.16762949069201083
Energy: 0.01618139415516221
Energy: 0.16762949069164812
Energy: 0.01618139415516221
Energy: 0.01673530567120745
Energy: 0.6340332255840857
Energy: 0.016735305670799394
Energy: 0.6340332255836776
Energy: 0.01673530567120745
Energy: 0.6340332255836776
Energy: 0.016735305670799394
Energy: 0.4850758633982148
Energy: 0.5594702044126099
Energy: 0.48507586339857756
Energy: 0.5594702044129952
Energy: 0.48507586339857756
Energy: 0.5594702044129952
Energy: 0.48507586339857756
Energy: 0.01673530567120745
Energy: 0.6340332255836776
Energy: 0.016735305670799394
Energy: 0.6340332255836776
Energy: 0.01673530567120745
Energy: 0.6340332255836776
Energy: 0.016735305670799394
Energy: 0.01618139415516221
Energy: 0.16762949069201083
Energy: 0.01618139415516221
Energy: 0.16762949069164812
Energy: 0.01618139415516221
Energy: 0.16762949069201083
Energy: 0.01618139415516221
Energy: 0.016735305670799394
Energy: 0.6340332255836776
Energy: 0.016735305670799394
Energy: 0.6340332255836776
Energy: 0.01673530567120745
Energy: 0.6340332255836776
Energy: 0.01673530567120745

minimum gb energy = 0.01618139415516221 eV
minimum distance =  2.4765326090242 Angstroms
sigma value = 5


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

Energy: 1.2893929050921227
Energy: 1.2635586893582709
Energy: 1.2893929050901727
Energy: 1.263558690462326
Energy: 1.2893929050906603
Energy: 1.2635586914075636
Energy: 1.2893929050906603
Energy: 1.1947052081833234
Energy: 1.1746011139252062
Energy: 1.1947052081833234
Energy: 1.1745851962206855
Energy: 1.1947052081828358
Energy: 1.1745540863917145
Energy: 1.1947052081833234
Energy: 1.1318910414853427
Energy: 1.1831632313494218
Energy: 1.131891041484855
Energy: 1.1831632313499092
Energy: 1.1318910414853427
Energy: 1.1831632313494218
Energy: 1.13189104148583
Energy: 1.1381795210041046
Energy: 1.2103711425506323
Energy: 1.1381795210041046
Energy: 1.2103711425516073
Energy: 1.1381795210041046
Energy: 1.2103711425506323
Energy: 1.1381795210041046
Energy: 1.136101585602939
Energy: 1.209649547993258
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Energy: 1.209649547993258
Energy: 1.136101585602939
Energy: 1.209649547993258
Energy: 1.1361015856024517
Energy: 1.1507468716320728
Energy: 1.244244011021124
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Energy: 1.2442440110206365
Energy: 1.1507468716306104
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Energy: 1.226665925642151
Energy: 1.2462723944473066
Energy: 1.2266659256436134
Energy: 1.246272394447794
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Energy: 1.2462723944473066
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Energy: 1.1733861557801608
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Energy: 1.2440127185440284
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Energy: 1.2440127185445158
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Energy: 1.2136315641727884
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Energy: 1.1250919020062475
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Energy: 1.1250919020062475
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Energy: 1.1881120758115313
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Energy: 1.188112075812506
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Energy: 1.136070694199411
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Energy: 1.166077551143569
Energy: 1.1360706941984362
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Energy: 1.1861632624026754
Energy: 1.2272059241529785
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Energy: 1.2272059241510287
Energy: 1.1861632624021883
Energy: 1.2272059241534659
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Energy: 1.1852854301073965
Energy: 1.1543869064194472
Energy: 1.1852854301073965
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Energy: 1.1852854301069091
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Energy: 1.1774232482655376
Energy: 1.2280552758736074
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Energy: 1.22805527587312
Energy: 1.1774232482650502
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Energy: 1.2254885408713023
Energy: 1.1411687788192986
Energy: 1.2254885408708152
Energy: 1.141168778818811
Energy: 1.22548854087179
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Energy: 1.1848104498376113
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Energy: 1.2527794286547198
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Energy: 1.2527794286542324
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Energy: 1.2259328392796018
Energy: 1.2218401444730864
Energy: 1.2553978866278508
Energy: 1.2218401357361839
Energy: 1.2553978866307756
Energy: 1.2218402588730504
Energy: 1.2553978866317503
Energy: 1.2218401360445572
Energy: 1.1357104922414978
Energy: 1.1715392223735799
Energy: 1.1357104922414978
Energy: 1.1715392223730925
Energy: 1.1357104922400354
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Energy: 1.1357104922424728
Energy: 1.1878500032652628
Energy: 1.158706124879403
Energy: 1.1878500032228554
Energy: 1.1587061248789154
Energy: 1.1878500032326045
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Energy: 1.1878500032340666
Energy: 1.1211591814366864
Energy: 1.1693372986176525
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Energy: 1.169337298617165
Energy: 1.121159181436199
Energy: 1.1693372986166775
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Energy: 1.1796182781577351
Energy: 1.261069503202273
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Energy: 1.227807868306963
Energy: 1.2447225988998194
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Energy: 1.219935464189506
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Energy: 1.1876720741555566
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Energy: 1.1667298002867919
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Energy: 1.1230700008261185
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Energy: 1.1345160676883765
Energy: 1.1709876961454977
Energy: 1.134516067687889
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Energy: 1.1345160676874018
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Energy: 1.1345160676883765
Energy: 1.1322367649766303
Energy: 1.2152008786957695
Energy: 1.1322367649766303
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Energy: 1.132236764976143
Energy: 1.2152008786957695
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Energy: 1.2236954916042595
Energy: 1.24854797321251
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Energy: 1.2236954916042595
Energy: 1.2485479732120226
Energy: 1.2236954916047469
Energy: 1.1890949169556435
Energy: 1.2461287027958992
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Energy: 1.2461287027958992
Energy: 1.1890949198322576
Energy: 1.2461287027954118
Energy: 1.1890949163183802
Energy: 1.1801961286194214
Energy: 1.2441752941133217
Energy: 1.1801961286184464
Energy: 1.2441752941133217
Energy: 1.1801961286189337
Energy: 1.2441752941133217
Energy: 1.1801961286194214
Energy: 1.1753899111720552
Energy: 1.2124316511428768
Energy: 1.175389911171568
Energy: 1.2124316511428768
Energy: 1.1753899111710804
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Energy: 1.1221409622380958
Energy: 1.1371806516440068
Energy: 1.122140962267298
Energy: 1.1371806516440068
Energy: 1.1221409622721725
Energy: 1.1371806516440068
Energy: 1.1221409622010503
Energy: 1.2378267406715995
Energy: 1.160446240268822
Energy: 1.2378267406730619
Energy: 1.1604462402610232
Energy: 1.2378267406725745
Energy: 1.1604462402400633
Energy: 1.2378267406725745
Energy: 1.1885838577785461
Energy: 1.1479515480163938
Energy: 1.1885838577800085
Energy: 1.1479515480163938
Energy: 1.1885838577785461
Energy: 1.147951548015419
Energy: 1.188583857777084
Energy: 1.1735480737215294
Energy: 1.2069251584782774
Energy: 1.1735480737161677
Energy: 1.2069251584787648
Energy: 1.1735480737200672
Energy: 1.2069251584787648
Energy: 1.1735480737205548
Energy: 1.1585310827088016
Energy: 1.2038798944883706
Energy: 1.158531082709289
Energy: 1.2038798944883706
Energy: 1.1585310827097766
Energy: 1.2038798944883706
Energy: 1.1585310827088016
Energy: 1.1356990622450203
Energy: 1.1836657698430242
Energy: 1.1356990622450203
Energy: 1.1836657698420492
Energy: 1.1356990622450203
Energy: 1.1836657698425368
Energy: 1.1356990622450203
Energy: 1.1318222921681271
Energy: 1.1784417723527176
Energy: 1.1318222921681271
Energy: 1.178441772353205
Energy: 1.1318222921686145
Energy: 1.17844177235223
Energy: 1.1318222921671524
Energy: 1.1568556416571545
Energy: 1.1955533527445168
Energy: 1.1568556416571545
Energy: 1.1955533527445168
Energy: 1.1568556416571545
Energy: 1.1955533527445168
Energy: 1.156855641656667

minimum gb energy = 1.121159181436199 eV
minimum distance =  2.31297763535172 Angstroms
sigma value = 401


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

Energy: 1.2814697260307397
Energy: 1.2856546933450144
Energy: 1.2814697260307397
Energy: 1.2856546933455677
Energy: 1.2814697260307397
Energy: 1.2856546933455677
Energy: 1.2814697260318462
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Energy: 1.2179358574842816
Energy: 1.1725006920582892
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Energy: 1.2210759179516388
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Energy: 1.272034435742545
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Energy: 1.1742780033127789
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Energy: 1.1742780033127789
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Energy: 1.1742780033138853
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Energy: 1.1976118354037484
Energy: 1.219319983379422
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Energy: 1.2856546933455677
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Energy: 1.2007441797229335
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Energy: 1.2007441797234866
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Energy: 1.2007441797223803
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Energy: 1.144518166875154
Energy: 1.272034435742545
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Energy: 1.1445181668757074
Energy: 1.144839734282657
Energy: 1.2499952340838445
Energy: 1.1448397342821037
Energy: 1.2499952340843976
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Energy: 1.2298334735566536
Energy: 1.2179754537053387
Energy: 1.229833473557207
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Energy: 1.2302057631735819
Energy: 1.2177496581461889
Energy: 1.2302057631741354
Energy: 1.2177496581461889
Energy: 1.2302057631735819
Energy: 1.2177496581450822
Energy: 1.2510257077385825
Energy: 1.2513327004153632
Energy: 1.2510257077385825
Energy: 1.2513327004153632
Energy: 1.2510257077380293
Energy: 1.2513327004153632
Energy: 1.2510257077380293
Energy: 1.2508301997313784
Energy: 1.2508946832020624
Energy: 1.2508301997313784
Energy: 1.2508946832020624
Energy: 1.2508301997313784
Energy: 1.2508946832020624
Energy: 1.2508301997313784
Energy: 1.1777469341610047
Energy: 1.2285075990915555
Energy: 1.177746934159898
Energy: 1.2285075990915555
Energy: 1.1777469341604514
Energy: 1.2285075990910024
Energy: 1.1777469341604514
Energy: 1.1771323205233541
Energy: 1.2599316315066569
Energy: 1.1771323205233541
Energy: 1.2599316315066569
Energy: 1.1771323205233541
Energy: 1.2599316315066569
Energy: 1.1771323205233541
Energy: 1.1742780033127789
Energy: 1.1776451770217806
Energy: 1.1742780033122255
Energy: 1.177645177022887
Energy: 1.1742780033122255
Energy: 1.1776451770217806
Energy: 1.1742780033127789
Energy: 1.2225920247061912
Energy: 1.1976118354037484
Energy: 1.2225920247061912
Energy: 1.1976118354048548
Energy: 1.2225920247061912
Energy: 1.197611835404302
Energy: 1.2225920247061912
Energy: 1.317345702823936
Energy: 1.2711325675057967
Energy: 1.317345702823936
Energy: 1.27113256750635
Energy: 1.317345702823936
Energy: 1.27113256750635
Energy: 1.3173457028244895
Energy: 1.168547293451681
Energy: 1.2180054394966167
Energy: 1.168547293451681
Energy: 1.2180054394971702
Energy: 1.168547293451681
Energy: 1.2180054394971702
Energy: 1.168547293451681

minimum gb energy = 1.1445181668740474 eV
minimum distance =  2.32387542769566 Angstroms
sigma value = 311


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

Energy: 1.198224722455459
Energy: 1.2274235004485083
Energy: 1.1982247224548204
Energy: 1.2274235004485083
Energy: 1.198224722455459
Energy: 1.2274235004485083
Energy: 1.198224722455459
Energy: 1.2096864591918708
Energy: 1.1505035945765476
Energy: 1.209686459191232
Energy: 1.1509989522179385
Energy: 1.2096864591918708
Energy: 1.1505010187517708
Energy: 1.2096864591918708
Energy: 1.1087675809312925
Energy: 1.1215503131928737
Energy: 1.1087675809357356
Energy: 1.1215503131922349
Energy: 1.108767580945319
Energy: 1.1215503131922349
Energy: 1.1087675809370134
Energy: 1.2633446995217714
Energy: 1.22662409803708
Energy: 1.2633446995230493
Energy: 1.22662409803708
Energy: 1.2633446995217714
Energy: 1.22662409803708
Energy: 1.263344699523688
Energy: 1.251854443312773
Energy: 1.2501967911091858
Energy: 1.251854443312773
Energy: 1.2501967911091858
Energy: 1.251854443312773
Energy: 1.2501967911091858
Energy: 1.251854443312773
Energy: 1.1086974617575533
Energy: 1.2286624697097377
Energy: 1.1086974617562755
Energy: 1.2286624697097377
Energy: 1.1086974617569145
Energy: 1.2286624697097377
Energy: 1.1086974617562755
Energy: 1.11527217971064
Energy: 1.2050106553452387
Energy: 1.115272182587572
Energy: 1.2050106553458775
Energy: 1.1152728731712804
Energy: 1.2050106553458775
Energy: 1.1152721871376468
Energy: 1.2520186308995813
Energy: 1.2140967334119217
Energy: 1.2520186308995813
Energy: 1.2140967334119217
Energy: 1.2520186308995813
Energy: 1.2140967334112829
Energy: 1.2520186308995813
Energy: 1.251883981116664
Energy: 1.213751696369094
Energy: 1.2518839811160252
Energy: 1.213751696369094
Energy: 1.251883981116664
Energy: 1.213751696369094
Energy: 1.2518839811160252
Energy: 1.1029153288461686
Energy: 1.2050011274089882
Energy: 1.1029153281270954
Energy: 1.2050011274083494
Energy: 1.1029153275651313
Energy: 1.2050011274083494
Energy: 1.102915326807086
Energy: 1.1087701586476262
Energy: 1.2288879396037078
Energy: 1.1087701586476262
Energy: 1.2288879396037078
Energy: 1.1087701586469871
Energy: 1.2288879396037078
Energy: 1.108770158648265
Energy: 1.251511836472175
Energy: 1.2273278774905998
Energy: 1.251511836472175
Energy: 1.2273278774905998
Energy: 1.251511836472175
Energy: 1.2273278774905998
Energy: 1.251511836472175
Energy: 1.2297043554686375
Energy: 1.2250575146487352
Energy: 1.2297043554679987
Energy: 1.2250575146487352
Energy: 1.2297043554686375
Energy: 1.2250575146487352
Energy: 1.2297043554686375
Energy: 1.1063051735677634
Energy: 1.1101388606817166
Energy: 1.106305173564569
Energy: 1.1101388606810778
Energy: 1.10630517356968
Energy: 1.1101388606810778
Energy: 1.1063051735658465
Energy: 1.2098651576651465
Energy: 1.2874460442694096
Energy: 1.2098666754162948
Energy: 1.2874460442247162
Energy: 1.2098715251610688
Energy: 1.2874460443217695
Energy: 1.209865084277534
Energy: 1.1904669329803126
Energy: 1.217452935067779
Energy: 1.1904669329803126
Energy: 1.217452935067779
Energy: 1.1904669329803126
Energy: 1.217452935067779
Energy: 1.1904669329803126
Energy: 1.1613882412765952
Energy: 1.149886239715652
Energy: 1.161388241277234
Energy: 1.1498864082074363
Energy: 1.1613882412765952
Energy: 1.1498862591632144
Energy: 1.161388241277234
Energy: 1.1148907464382496
Energy: 1.1196450867892813
Energy: 1.1148907464382496
Energy: 1.1196450867899201
Energy: 1.1148907464382496
Energy: 1.1196450867899201
Energy: 1.1148907464388884
Energy: 1.2817124593445275
Energy: 1.282444273785943
Energy: 1.3273866353182664
Energy: 1.282444273786582
Energy: 1.290459478749623
Energy: 1.282444273786582
Energy: 1.290459478749623
Energy: 1.2526735982278745
Energy: 1.2827944393779251
Energy: 1.2526735982272355
Energy: 1.2827944393772863
Energy: 1.2526735982278745
Energy: 1.2827944393779251
Energy: 1.2526735982278745
Energy: 1.1086644699596317
Energy: 1.1202660335332246
Energy: 1.1086644699596317
Energy: 1.1202660335325858
Energy: 1.1086644699589927
Energy: 1.1202660335338637
Energy: 1.1086644699589927
Energy: 1.1223128629296375
Energy: 1.2184587789670058
Energy: 1.1223128629296375
Energy: 1.2184587789663668
Energy: 1.1223128629302763
Energy: 1.2184587789663668
Energy: 1.1223128629302763
Energy: 1.251770844981036
Energy: 1.2183415197121432
Energy: 1.251770844981036
Energy: 1.2183415197121432
Energy: 1.251770844981036
Energy: 1.2183415197121432
Energy: 1.251770844981036
Energy: 1.233989710891461
Energy: 1.2886116151883702
Energy: 1.233989710891461
Energy: 1.2886115659458919
Energy: 1.233989710891461
Energy: 1.2886118046597224
Energy: 1.233989710891461
Energy: 1.10843913874525
Energy: 1.1099871289298493
Energy: 1.1084391387458887
Energy: 1.1099871289304883
Energy: 1.10843913874525
Energy: 1.1099871289304883
Energy: 1.10843913874525
Energy: 1.2073406525740384
Energy: 1.22838492541505
Energy: 1.2073406525740384
Energy: 1.22838492541505
Energy: 1.2073406525740384
Energy: 1.2283849254156889
Energy: 1.2073406525740384
Energy: 1.2511501463861425
Energy: 1.2256736152030496
Energy: 1.2511501463861425
Energy: 1.2256736152030496
Energy: 1.2511501463861425
Energy: 1.2256736152030496
Energy: 1.2511501463861425
Energy: 1.2073600406162857
Energy: 1.2283885047251912
Energy: 1.2073600406169247
Energy: 1.2283885047251912
Energy: 1.2073600406175635
Energy: 1.2283885047251912
Energy: 1.2073600406169247
Energy: 1.1084939303101577
Energy: 1.1099875110068422
Energy: 1.1084939303107966
Energy: 1.1099875110062034
Energy: 1.1084939303107966
Energy: 1.1099875110068422
Energy: 1.1084939303101577
Energy: 1.233985204297947
Energy: 1.2885480856224776
Energy: 1.233985204297947
Energy: 1.2885480945195757
Energy: 1.233985204297947
Energy: 1.2885480237585654
Energy: 1.233985204297308
Energy: 1.203037347732869
Energy: 1.217044316810976
Energy: 1.203037347733508
Energy: 1.217044316810976
Energy: 1.203037347734147
Energy: 1.217044316810976
Energy: 1.203037347732869
Energy: 1.1223176658573712
Energy: 1.21855755382938
Energy: 1.12231766585801
Energy: 1.21855755382938
Energy: 1.1223176658573712
Energy: 1.21855755382938
Energy: 1.1223176658573712
Energy: 1.1086632298071866
Energy: 1.1202651401650718
Energy: 1.1086632298071866
Energy: 1.120265140164433
Energy: 1.1086632298078256
Energy: 1.1202651401650718
Energy: 1.1086632298078256
Energy: 1.2526656822924547
Energy: 1.2828171006426476
Energy: 1.2526656822924547
Energy: 1.2828171006426476
Energy: 1.2526656822924547
Energy: 1.2828171006426476
Energy: 1.2526656822924547
Energy: 1.2793860731008713
Energy: 1.282450187357571
Energy: 1.27938607310151
Energy: 1.28245018735821
Energy: 1.27938607310151
Energy: 1.282450187357571
Energy: 1.27938607310151
Energy: 1.1148927653835037
Energy: 1.1196504729078363
Energy: 1.1148927653835037
Energy: 1.119650472908475
Energy: 1.1148927653828649
Energy: 1.119650472908475
Energy: 1.1148927653828649

minimum gb energy = 1.102915326807086 eV
minimum distance =  2.33056435321436 Angstroms
sigma value = 39


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

Energy: 1.1881364357245972
Energy: 1.180449602071365
Energy: 1.188136435726105
Energy: 1.180449602071365
Energy: 1.1881364357253512
Energy: 1.180449602070611
Energy: 1.1881364357253512
Energy: 1.2348591379467095
Energy: 1.097837598516268
Energy: 1.2348591379467095
Energy: 1.097837598516268
Energy: 1.2348591379467095
Energy: 1.097837598517776
Energy: 1.2348591379474636
Energy: 1.154671839641587
Energy: 1.1307288169435392
Energy: 1.154671839640833
Energy: 1.1307288169427852
Energy: 1.154671839640833
Energy: 1.1307288169435392
Energy: 1.154671839641587
Energy: 1.2304858792299362
Energy: 1.0965245392304068
Energy: 1.2304851350173118
Energy: 1.0965245392304068
Energy: 1.23048503672514
Energy: 1.0965245392304068
Energy: 1.2304850816355375
Energy: 1.2276650892619003
Energy: 1.0971183000026934
Energy: 1.2276650892558683
Energy: 1.0971183000026934
Energy: 1.2276650892212178
Energy: 1.0971183000026934
Energy: 1.2276650892272498
Energy: 1.2305358297363307
Energy: 1.095449968546791
Energy: 1.2305358297363307
Energy: 1.095449968546037
Energy: 1.2305358297363307
Energy: 1.095449968546037
Energy: 1.2305358297363307
Energy: 1.2829758687093311
Energy: 1.1315675197177635
Energy: 1.249140143223097
Energy: 1.1315675197177635
Energy: 1.2240150712114688
Energy: 1.1315675197177635
Energy: 1.1750245856818096
Energy: 1.1560550607937583
Energy: 1.0958685283388208
Energy: 1.1560550607930042
Energy: 1.0958685283388208
Energy: 1.1560550607937583
Energy: 1.0958685283388208
Energy: 1.1560550607945124
Energy: 1.2340919523630702
Energy: 1.0964077048810288
Energy: 1.2340919522650822
Energy: 1.0964077048810288
Energy: 1.2340919522824245
Energy: 1.0964077048810288
Energy: 1.2340919522696063
Energy: 1.1546293854520306
Energy: 1.15426271359763
Energy: 1.1546293854512766
Energy: 1.15426271359763
Energy: 1.1546293854520306
Energy: 1.1542627135968762
Energy: 1.1546293854527505
Energy: 1.2468625662996953
Energy: 1.1307911607153402
Energy: 1.22390107443824
Energy: 1.1307911607153402
Energy: 1.1738544338473593
Energy: 1.1307911607153402
Energy: 1.1738544338466053
Energy: 1.1558950553066194
Energy: 1.0957975685487091
Energy: 1.1558950553073735
Energy: 1.095797568547955
Energy: 1.1558950553073735
Energy: 1.0957975685487091
Energy: 1.1558950553073735
Energy: 1.1966772681196047
Energy: 1.112200160538114
Energy: 1.1966904220452754
Energy: 1.112200160538114
Energy: 1.1966937652907002
Energy: 1.112200160538114
Energy: 1.196693581304912
Energy: 1.1545714188950555
Energy: 1.0960770362116947
Energy: 1.1545714188950555
Energy: 1.0960770362116947
Energy: 1.1545714188950555
Energy: 1.0960770362116947
Energy: 1.1545714188950555
Energy: 1.1936933797227518
Energy: 1.158939468314807
Energy: 1.1936933797257678
Energy: 1.158939468314053
Energy: 1.1936933797197355
Energy: 1.158939468314053
Energy: 1.1493413320808183
Energy: 1.154595047985349
Energy: 1.0958935504985372
Energy: 1.154595047986103
Energy: 1.0958935504992913
Energy: 1.154595047985349
Energy: 1.0958935504985372
Energy: 1.154595047985349
Energy: 1.1967274742680807
Energy: 1.1119872696032886
Energy: 1.1967270153994194
Energy: 1.1119872696025348
Energy: 1.1967278681791667
Energy: 1.1119872696032886
Energy: 1.1967270370624896
Energy: 1.155814644311681
Energy: 1.0957986921331617
Energy: 1.1558146443094188
Energy: 1.0957986921331617
Energy: 1.1558146443101731
Energy: 1.0957986921339156
Energy: 1.1558146443101731
Energy: 1.2256585621555454
Energy: 1.130811038819772
Energy: 1.225658562147251
Energy: 1.130811038819772
Energy: 1.225658562147251
Energy: 1.130811038819772
Energy: 1.2256585621480054
Energy: 1.1546274571644128
Energy: 1.1543380586443612
Energy: 1.1546274571644128
Energy: 1.1543380586458694
Energy: 1.1546274571644128
Energy: 1.1543380586443612
Energy: 1.1546274571644128
Energy: 1.2340490566538502
Energy: 1.0964111885494776
Energy: 1.2340490570073128
Energy: 1.0964111885487235
Energy: 1.2340490567065971
Energy: 1.0964111885494776
Energy: 1.2340490566561124
Energy: 1.1561525785942894
Energy: 1.095708454045811
Energy: 1.1561525785942894
Energy: 1.095708454045811
Energy: 1.1561525785950433
Energy: 1.095708454045811
Energy: 1.1561525785942894
Energy: 1.2971919261472675
Energy: 1.131562566883639
Energy: 1.2971919261480216
Energy: 1.1315625668828853
Energy: 1.2971919261472675
Energy: 1.1315625668828853
Energy: 1.2971919261480216
Energy: 1.230520479581612
Energy: 1.095453213805318
Energy: 1.230520479581612
Energy: 1.095453213805318
Energy: 1.2305204795808582
Energy: 1.0954532138045636
Energy: 1.2305204795808582
Energy: 1.227874637996608
Energy: 1.097125506932805
Energy: 1.227874638001132
Energy: 1.097125506932805
Energy: 1.2278746379793
Energy: 1.097125506932805
Energy: 1.2278746379973617
Energy: 1.230208669215042
Energy: 1.0965214216960983
Energy: 1.230208669279099
Energy: 1.0965214216968522
Energy: 1.230208669286639
Energy: 1.0965214216960983
Energy: 1.2302086692271061
Energy: 1.154664260994047
Energy: 1.130716804818061
Energy: 1.154664260994047
Energy: 1.130716804818061
Energy: 1.154664260994047
Energy: 1.130716804818061
Energy: 1.1546642609932931
Energy: 1.2348744551338318
Energy: 1.0980100116332765
Energy: 1.2348744551345858
Energy: 1.0980100116332765
Energy: 1.2348744551338318
Energy: 1.0980100116340303
Energy: 1.2348744551338318
Energy: 1.1881364357253512
Energy: 1.180449602071365
Energy: 1.1881364357253512
Energy: 1.180449602071365
Energy: 1.1881364357245972
Energy: 1.180449602071365
Energy: 1.1881364357253512
Energy: 1.2348591379467095
Energy: 1.097837598517022
Energy: 1.2348591379467095
Energy: 1.097837598517022
Energy: 1.2348591379467095
Energy: 1.097837598517022
Energy: 1.2348591379467095

minimum gb energy = 1.095449968546037 eV
minimum distance =  2.28405711037994 Angstroms
sigma value = 21


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

Energy: 1.138773841499132
Energy: 1.124208623483212
Energy: 1.1387738414982165
Energy: 1.124208623483212
Energy: 1.1387738414982165
Energy: 1.124208623483212
Energy: 1.138773841499132
Energy: 1.089580171817975
Energy: 1.065910483020728
Energy: 1.089580171817975
Energy: 1.065910483020728
Energy: 1.089580171817975
Energy: 1.065910483020728
Energy: 1.089580171817975
Energy: 1.1121153325016173
Energy: 1.096023117189422
Energy: 1.1121153325016173
Energy: 1.096023117189422
Energy: 1.1121153325016173
Energy: 1.096023117189422
Energy: 1.1121153325016173
Energy: 1.04163306606126
Energy: 1.0523587130500975
Energy: 1.04163306606126
Energy: 1.0523587130427747
Energy: 1.04163306606126
Energy: 1.0523587150281712
Energy: 1.04163306606126
Energy: 1.0117760819164627
Energy: 1.0536595364080834
Energy: 1.0117760819164627
Energy: 1.0536595364071684
Energy: 1.0117760819164627
Energy: 1.0536595364071684
Energy: 1.0117760819164627
Energy: 1.024705966766985
Energy: 1.0935613464314067
Energy: 1.024705966766985
Energy: 1.0935613464304914
Energy: 1.024705966766985
Energy: 1.0935613464314067
Energy: 1.024705966766985
Energy: 0.9703367662007218
Energy: 1.005314660894839
Energy: 0.9703367662016372
Energy: 1.005314668848366
Energy: 0.9703367662007218
Energy: 1.0053147805107097
Energy: 0.9703367662007218
Energy: 0.98641379960968
Energy: 1.0715793110439698
Energy: 0.9864137996087646
Energy: 1.0715793110439698
Energy: 0.98641379960968
Energy: 1.0715793110439698
Energy: 0.9864137996087646
Energy: 1.0422648474001701
Energy: 1.02481070154079
Energy: 1.0422648474001701
Energy: 1.0248107015398749
Energy: 1.0422648474001701
Energy: 1.0248107015398749
Energy: 1.0422648474001701
Energy: 1.0419537576670048
Energy: 1.243858464533199
Energy: 1.0419537576670048
Energy: 1.243858464533199
Energy: 1.0419537576670048
Energy: 1.243858464533199
Energy: 1.0419537576670048
Energy: 0.9705194963706649
Energy: 1.0714884212476512
Energy: 0.9705194963706649
Energy: 1.0714884212476512
Energy: 0.9705194963706649
Energy: 1.0714884212476512
Energy: 0.9705194963706649
Energy: 0.9861728526754809
Energy: 1.0771309174089647
Energy: 0.9861728526745656
Energy: 1.0771309174089647
Energy: 0.9861728526754809
Energy: 1.0771309174089647
Energy: 0.9861728526754809
Energy: 1.0423751259058502
Energy: 1.0248338498869032
Energy: 1.0423751259049348
Energy: 1.0248338498869032
Energy: 1.0423751259049348
Energy: 1.0248338498869032
Energy: 1.0423751259049348
Energy: 1.0631428697571788
Energy: 1.0537584880746462
Energy: 1.0631428697571788
Energy: 1.053758488081969
Energy: 1.0631428697571788
Energy: 1.053758488079223
Energy: 1.0631428697571788
Energy: 1.0888507761645942
Energy: 1.0714843067075766
Energy: 1.0888507759129793
Energy: 1.0714843067075766
Energy: 1.0888507757062162
Energy: 1.0714843067075766
Energy: 1.088850775520485
Energy: 1.090658443300176
Energy: 1.0329401644175644
Energy: 1.090658443300176
Energy: 1.0329401644175644
Energy: 1.090658443300176
Energy: 1.0329401644175644
Energy: 1.090658443300176
Energy: 1.1054143119637305
Energy: 1.0567712456912752
Energy: 1.1054143119646458
Energy: 1.0567712456912752
Energy: 1.1054143119646458
Energy: 1.0567712456912752
Energy: 1.1054143119646458
Energy: 1.0961698903671733
Energy: 1.0536387790856998
Energy: 1.0961698903671733
Energy: 1.053638779083869
Energy: 1.0961698903671733
Energy: 1.0536387790847845
Energy: 1.0961698903671733
Energy: 1.0036139444245011
Energy: 1.0717060874482935
Energy: 1.0036138489162707
Energy: 1.0717060874482935
Energy: 1.003613832239747
Energy: 1.0717060874482935
Energy: 1.0036138235386978
Energy: 0.9859626544488179
Energy: 1.024418813280271
Energy: 0.9859626544488179
Energy: 1.024418813280271
Energy: 0.9859626544488179
Energy: 1.024418813280271
Energy: 0.9859626544488179
Energy: 1.0420294731957818
Energy: 1.0251994062720753
Energy: 1.0420294731957818
Energy: 1.0251994029508626
Energy: 1.0420294731948665
Energy: 1.0251994083517313
Energy: 1.0420294731948665
Energy: 0.9705566409037714
Energy: 1.0319902821412752
Energy: 0.9705566409028561
Energy: 1.0319903737866813
Energy: 0.9705566409028561
Energy: 1.0319902357046693
Energy: 0.9705566409028561
Energy: 0.9668281655749664
Energy: 1.07163965002037
Energy: 1.0325329561251135
Energy: 1.07163965002037
Energy: 0.9711071131034691
Energy: 1.07163965002037
Energy: 0.9711071131034691
Energy: 1.0413980334881592
Energy: 1.0242167872129129
Energy: 1.0413980334881592
Energy: 1.0242167872129129
Energy: 1.0413980334881592
Energy: 1.0242167872129129
Energy: 1.0413980334881592
Energy: 1.0422010618595259
Energy: 1.0099591133492005
Energy: 1.0422010618595259
Energy: 1.0099591133492005
Energy: 1.0422010618595259
Energy: 1.0099591133492005
Energy: 1.0422010618595259

minimum gb energy = 0.9668281655749664 eV
minimum distance =  2.32852556325709 Angstroms
sigma value = 113


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

Energy: 0.9925415354885981
Energy: 1.2071274435457389
Energy: 0.9925415354880872
Energy: 1.207127443544717
Energy: 0.9925415354865548
Energy: 1.207127443545228
Energy: 0.9925415354860437
Energy: 1.0057175200829322
Energy: 0.9582843612136774
Energy: 1.0057175200824215
Energy: 0.9582843612146991
Energy: 1.0057175200824215
Energy: 0.9582843612146991
Energy: 1.0057175200824215
Energy: 0.9994132669779693
Energy: 0.9761851923646536
Energy: 0.999413266978991
Energy: 0.9761851923661863
Energy: 0.9994132669784801
Energy: 0.9761851923661863
Energy: 0.9994132669784801
Energy: 0.9544323342771597
Energy: 0.9454768530798401
Energy: 0.9544323342792032
Energy: 0.9454768530798401
Energy: 0.9544323342786923
Energy: 0.9454768530808618
Energy: 0.9544323342776705
Energy: 0.9254173499638709
Energy: 1.0686764846650723
Energy: 0.9254173499638709
Energy: 1.0686764846650723
Energy: 0.9254173499643819
Energy: 1.0686764846650723
Energy: 0.9254173499654034
Energy: 0.9421957266222671
Energy: 0.9579852668553193
Energy: 0.9421957266217562
Energy: 0.9579852668563408
Energy: 0.9421957266222671
Energy: 0.9579852668553193
Energy: 0.9421957266222671
Energy: 0.9312967915696078
Energy: 0.9328800546526496
Energy: 0.9312967915701187
Energy: 0.9328800545066388
Energy: 0.9312967915690968
Energy: 0.9328800546904527
Energy: 0.9312967915706295
Energy: 0.9456748921389345
Energy: 0.9144414537091569
Energy: 0.9456748921394453
Energy: 0.914441453708646
Energy: 0.9456748921389345
Energy: 0.9144414537091569
Energy: 0.9456748921394453
Energy: 0.9362619251666788
Energy: 1.0178619063974796
Energy: 0.9362619251671898
Energy: 1.0178619063979903
Energy: 0.9362619251666788
Energy: 1.0178619063979903
Energy: 0.9362619251666788
Energy: 0.9558321184397113
Energy: 0.9192402231042026
Energy: 0.9558321184397113
Energy: 0.9192402231042026
Energy: 0.9558321184397113
Energy: 0.9192402231047134
Energy: 0.9558321184397113
Energy: 0.8918871968641772
Energy: 0.9040805884998456
Energy: 0.8918871968641772
Energy: 0.9040805885018891
Energy: 0.8918871968646881
Energy: 0.9040805884998456
Energy: 0.891887196865199
Energy: 0.9306400191519888
Energy: 0.9238183759317786
Energy: 0.930640019151478
Energy: 0.9238183759333113
Energy: 0.930640019151478
Energy: 0.9238183759333113
Energy: 0.9306400191530104
Energy: 0.8615665349247695
Energy: 1.0906431231068014
Energy: 0.861566534920172
Energy: 1.0906431231068014
Energy: 0.861566534920172
Energy: 1.0906431231068014
Energy: 0.8615665349176177
Energy: 0.9177263562014036
Energy: 0.9212140041611697
Energy: 0.9177263562014036
Energy: 0.9212140041606588
Energy: 0.9177263562014036
Energy: 0.9212140041621915
Energy: 0.9177263562014036
Energy: 0.9221907234110818
Energy: 0.8880827763017158
Energy: 0.9221907234110818
Energy: 0.8880827764109451
Energy: 0.9221907234110818
Energy: 0.8880827766070659
Energy: 0.9221907234115927
Energy: 0.9168950700034155
Energy: 1.0895355313264294
Energy: 0.9168950700013723
Energy: 1.0895355313259187
Energy: 0.9168950700034155
Energy: 1.0895355313264294
Energy: 0.9168950700029047
Energy: 0.8611179032463959
Energy: 0.9118372640366412
Energy: 0.8611179032580989
Energy: 0.9118372640376629
Energy: 0.8611179032428199
Energy: 0.9118372640376629
Energy: 0.8611179032443526
Energy: 0.9202835849758126
Energy: 0.9238254845051621
Energy: 0.9202835849758126
Energy: 0.9238254845051621
Energy: 0.9202835849747909
Energy: 0.9238254845015861
Energy: 0.92028358497428
Energy: 0.924220156486602
Energy: 0.8879064450140225
Energy: 0.9242201564871129
Energy: 0.8879064450819193
Energy: 0.9242201564871129
Energy: 0.8879064449067902
Energy: 0.924220156486602
Energy: 0.9224560671855582
Energy: 1.0011157652495972
Energy: 0.9224560671865798
Energy: 1.001115765250108
Energy: 0.9224560671860688
Energy: 1.0011157652495972
Energy: 0.9224560671881122
Energy: 0.9249519137927341
Energy: 0.9011697245557796
Energy: 0.9249519137937557
Energy: 0.9011697245547579
Energy: 0.9249519137942667
Energy: 0.9011697245542469
Energy: 0.9249519137937557
Energy: 0.9359166416996901
Energy: 0.8843602568363271
Energy: 0.9359166416996901
Energy: 0.8843602741710193
Energy: 0.9359166416986684
Energy: 0.8843602487184256
Energy: 0.9359166416996901
Energy: 0.9253084127521939
Energy: 0.900751487373372
Energy: 0.9253084127521939
Energy: 0.9007514873723504
Energy: 0.9253084127521939
Energy: 0.900751487373372
Energy: 0.9253084127521939
Energy: 0.9140412634148891
Energy: 0.9531445478754457
Energy: 0.9140412633245149
Energy: 0.9531445478785106
Energy: 0.9140412633715131
Energy: 0.9531445478688045
Energy: 0.9140412633500574
Energy: 1.0194186065450717
Energy: 0.9389174639837545
Energy: 1.0194186065450717
Energy: 0.938917463985798
Energy: 1.0194186065450717
Energy: 0.9389174639847763
Energy: 1.0194186065450717
Energy: 0.9897209098372393
Energy: 0.942288327645043
Energy: 0.9897209098377501
Energy: 0.9422883276465756
Energy: 0.9897209098377501
Energy: 0.942288327645043
Energy: 0.9897209098382609
Energy: 0.9930506434043929
Energy: 0.9375751963160605
Energy: 0.9930506434043929
Energy: 0.9375751965907596
Energy: 0.993050643403882
Energy: 0.9375751963135063
Energy: 0.9930506434043929
Energy: 0.9763503233756934
Energy: 1.1567620829976337
Energy: 0.9763503234517639
Energy: 1.1567620829961014
Energy: 0.9763503234154933
Energy: 1.156762082997123
Energy: 0.976350323376715
Energy: 1.0788046369259887
Energy: 0.9536285709323801
Energy: 1.0788046369254778
Energy: 0.9536285709211413
Energy: 1.0788046369270103
Energy: 0.9536285709425971
Energy: 1.0788046369259887
Energy: 0.9863484806896705
Energy: 0.9423258097161957
Energy: 0.9863484806901816
Energy: 0.9423258097161957
Energy: 0.9863484806906924
Energy: 0.9423258097161957
Energy: 0.9863484806896705
Energy: 0.9283698879879043
Energy: 0.9487776880230508
Energy: 0.9283698879884151
Energy: 0.9487776880220291
Energy: 0.9283698879879043
Energy: 0.9487776880302027
Energy: 0.9283698879884151
Energy: 0.9141226525677842
Energy: 1.1273172360332377
Energy: 0.9141226525662516
Energy: 1.1273172360332377
Energy: 0.9141226525545019
Energy: 1.1273172360332377
Energy: 0.914122652564719
Energy: 0.9122983398627569
Energy: 0.9579256550066707
Energy: 0.91229833985254
Energy: 0.9579256550061598
Energy: 0.9122983398367035
Energy: 0.9579256550061598
Energy: 0.9122983398581593
Energy: 0.9163116752512409
Energy: 0.88359327362368
Energy: 0.9163116752502192
Energy: 0.8835932736211257
Energy: 0.9163116752491977
Energy: 0.88359327362368
Energy: 0.9163116752502192
Energy: 0.9437777079812998
Energy: 0.9146271939877911
Energy: 0.943777707980789
Energy: 0.9146271939877911
Energy: 0.9437777079812998
Energy: 0.9146271939867695
Energy: 0.9437777079812998
Energy: 0.9007853791427952
Energy: 1.082218979851473
Energy: 0.9007853791407519
Energy: 1.082218979851473
Energy: 0.9007853791427952
Energy: 1.082218979851473
Energy: 0.9007853791438171
Energy: 0.9254838125919068
Energy: 0.9198620341539875
Energy: 0.9254838125919068
Energy: 0.9198620341539875
Energy: 0.9254838125903744
Energy: 0.9198620341539875
Energy: 0.9254838125929286
Energy: 0.9076913159984032
Energy: 0.8935558987280403
Energy: 0.9076913159989141
Energy: 0.8935558987270187
Energy: 0.9076913159989141
Energy: 0.8935558987300838
Energy: 0.9076913159989141
Energy: 0.9280301190320762
Energy: 0.9000263217363984
Energy: 0.9280301190320762
Energy: 0.9000263217369093
Energy: 0.9280301190325871
Energy: 0.9000263217374203
Energy: 0.9280301190320762
Energy: 0.8755883151414281
Energy: 1.0657414986270213
Energy: 0.8755883151414281
Energy: 1.0657414986270213
Energy: 0.8755883151409172
Energy: 1.0657414986275322
Energy: 0.8755883151409172
Energy: 0.91754980642299
Energy: 0.919874763992374
Energy: 0.91754980642299
Energy: 0.9198747639918632
Energy: 0.91754980642299
Energy: 0.9198747639928848
Energy: 0.91754980642299
Energy: 0.921159529723794
Energy: 0.8910852613461165
Energy: 0.921159529723794
Energy: 0.891085261344584
Energy: 0.921159529723794
Energy: 0.8910852613466274
Energy: 0.921159529723794
Energy: 0.9184691047058229
Energy: 1.0863857072737844
Energy: 0.9184691047063337
Energy: 1.0863857072732737
Energy: 0.9184691047063337
Energy: 1.0863857072737844
Energy: 0.9184691047058229
Energy: 0.875410477255307
Energy: 0.9004000364004614
Energy: 0.8754104772547961
Energy: 0.9004000363994398
Energy: 0.8754104772558178
Energy: 0.9004000363994398
Energy: 0.8754104772568395
Energy: 0.9175885304774475
Energy: 0.9288809313481111
Energy: 0.9175885304774475
Energy: 0.9288809313481111
Energy: 0.9175885304774475
Energy: 0.9288809313486219
Energy: 0.9175885304774475

minimum gb energy = 0.8611179032428199 eV
minimum distance =  2.30831906144421 Angstroms
sigma value = 365


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

Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.7658393002184354
Energy: 1.0754552881572699
Energy: 1.7658857982265463
Energy: 1.0754552881572699
Energy: 1.9347447455709372
Energy: 1.0754552881572699
Energy: 1.9347447457183127
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 2.004490861037449
Energy: 1.0754552881572699
Energy: 1.7594296134113012
Energy: 1.0754552881572699
Energy: 1.7658659482068815
Energy: 1.0754552881572699
Energy: 1.9347447456100977
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.934744746153476
Energy: 1.0754552881572699
Energy: 1.9347447458391973
Energy: 1.0754552881572699
Energy: 1.934744745576696
Energy: 1.0754552881572699
Energy: 1.9347447456077942
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.934744745833438
Energy: 1.0754552881572699
Energy: 1.9347447459059741
Energy: 1.0754552881572699
Energy: 1.9347447456158564
Energy: 1.0754552881572699
Energy: 1.934744745587062
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.7594296134113012
Energy: 1.0754552881561181
Energy: 1.7594296134113012
Energy: 1.0754552881572699
Energy: 1.7658408932039404
Energy: 1.0754552881572699
Energy: 1.9347447457528397
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.9347447455813032
Energy: 1.0754552881572699
Energy: 1.934744745998064
Energy: 1.0754552881572699
Energy: 1.9347447456284999
Energy: 1.0754552881572699
Energy: 1.9347447455743925
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.9347447465345577
Energy: 1.0754552881572699
Energy: 1.9347447456941251
Energy: 1.0754552881572699
Energy: 1.9347447457943037
Energy: 1.0754552881572699
Energy: 1.934744746235226
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.9347447465518346
Energy: 1.0754552881572699
Energy: 1.9347447456400177
Energy: 1.0754552881572699
Energy: 1.9347447455651785
Energy: 1.0754552881572699
Energy: 1.9347447460970646
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.9347447455824547
Energy: 1.0754552881572699
Energy: 1.9347447455743925
Energy: 1.0754552881572699
Energy: 1.9347447455617228
Energy: 1.0754552881572699
Energy: 1.9347447462294671
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 0.338041973901072
Energy: 0.325073895732697
Energy: 1.9347447455617228
Energy: 1.0754552881572699
Energy: 1.9347447456975804
Energy: 1.0754552881572699
Energy: 1.934744745674571
Energy: 1.0754552881572699
Energy: 1.9347447455824547

minimum gb energy = 0.325073895732697 eV
minimum distance =  2.31478442933987 Angstroms
sigma value = 23