Model name: model_name=EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 a1: a1=[-1, 1, 0] a2: a2=[0, 0, 1] a3: a3=[1, 1, 0] Species: species=Fe Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=2.86696694791317 cohesive_energy=4.004851223003315 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=180.0 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: 0.012287947930986679 Energy: 0.013003987339113707 Energy: -0.24987527301562237 Energy: 0.013003987339113707 Energy: 0.012287947930986679 Energy: 0.013003987339113707 Energy: 0.013003987338642803 Energy: 0.9662644799441378 Energy: 0.013003987339113707 Energy: 0.9662644799441378 Energy: 0.013003987339612316 Energy: -1.513703039183349 Energy: -0.24987527301512377 Energy: 0.013003987338642803 Energy: 0.012287947930986679 Energy: 0.013003987339113707 Energy: -0.24987527301562237 Energy: 0.013003987338642803 Energy: 0.013003987339612316 Energy: 0.9662644799436669 Energy: 0.013003987338642803 Energy: 1.1200144774369034 Energy: 0.013003987339113707 Energy: 0.9662644799441378 Energy: 0.012287947930986679 Energy: 0.013003987339113707 Energy: -0.24987527301512377 Energy: 0.013003987339113707 Energy: 0.012287947930986679 Energy: 0.013003987339113707 Energy: 0.013003987339113707 Energy: -1.9480655423318176 Energy: 0.013003987339113707 Energy: 0.9662644799436669 Energy: 0.013003987339113707 Energy: -1.0877425067233681 minimum gb energy = -1.9480655423318176 eV minimum distance = 2.22674116006413 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: -0.2995252966570979 Energy: -1.819698815287053 Energy: -2.0907190406461993 Energy: -1.8196988154873786 Energy: -0.30268282000461366 Energy: -1.819698815276251 Energy: -1.0196905767549502 Energy: -1.719099665255799 Energy: -1.055137169749176 Energy: -1.719099665256999 Energy: -1.0196905767561504 Energy: -1.719099665255799 Energy: -1.2127954797089027 Energy: -2.05059885919216 Energy: -0.9513423194833558 Energy: -2.05059885919216 Energy: -1.2127954801467606 Energy: -2.05059885919216 Energy: -1.1821263996376143 Energy: -1.7719799461119972 Energy: -0.8412583630841411 Energy: -1.7719799461071966 Energy: -1.1821263996460156 Energy: -1.7719799461119972 Energy: -0.9712958245637499 Energy: -1.7021772830467543 Energy: -1.1215387005028417 Energy: -1.7021772830467543 Energy: -0.9712958245637499 Energy: -1.7021772830479545 Energy: -0.9550084494308166 Energy: 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-2.107124518862942 Energy: -1.0083024465151942 Energy: -2.107124518862942 Energy: -1.0250517656887372 Energy: -2.107124518862942 Energy: -1.0745502891660021 Energy: -1.6931810813947377 Energy: -0.9607585592596932 Energy: -1.6931810813959378 Energy: -1.0745502906775561 Energy: -1.6931810813959378 Energy: -0.8339970300125171 Energy: -1.7738165082816404 Energy: -1.157410554064567 Energy: -1.7738165082840407 Energy: -0.8339970300281198 Energy: -1.7738165082828408 Energy: -0.9628257663158315 Energy: -2.068946583218567 Energy: -1.2639809423653319 Energy: -2.068946583218567 Energy: -0.962839869888003 Energy: -2.0689465832173672 Energy: -1.0374792727481725 Energy: -1.726631759510339 Energy: -1.0178059391472467 Energy: -1.726631759511539 Energy: -1.0374792727230224 Energy: -1.726631759510339 Energy: -1.121523968305622 Energy: -1.8196988153674123 Energy: -0.2985285345559268 Energy: -1.8196988151838893 Energy: -1.0962112559022827 Energy: -1.8196988152498466 minimum gb energy = -2.1075519203902315 eV minimum distance = 2.29079110605415 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: -0.7602611855746257 Energy: -1.2124065795992807 Energy: -1.3339779124181306 Energy: -1.2124065795992807 Energy: -0.760261185571895 Energy: -1.2124065795992807 Energy: -1.1264519873702115 Energy: -1.6089058942778929 Energy: -1.0906729187928639 Energy: -1.6089058942778929 Energy: -1.1846421140285464 Energy: -1.6089058942778929 Energy: -1.0553783019213105 Energy: -1.0857040772311777 Energy: -0.9978494210426825 Energy: -1.0857040772311777 Energy: -1.0553783019206278 Energy: -1.0857040772318602 Energy: -1.4922270050195563 Energy: -1.4639621057150054 Energy: -1.3978822380739322 Energy: -1.463962105712275 Energy: -1.4922270050195563 Energy: -1.463962105715688 Energy: -1.0747042745621413 Energy: -1.3948756573574086 Energy: -1.1647132250383716 Energy: -1.3948756573574086 Energy: -1.0747042745621413 Energy: 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Energy: -1.2390203743120072 Energy: -1.0179597063439398 Energy: -1.4140286122306707 Energy: -1.1551093388832785 Energy: -1.4140286122306707 Energy: -1.0179597063418917 Energy: -1.4140286122306707 Energy: -1.2862495096179092 Energy: -1.246708008173075 Energy: -1.2023214684203534 Energy: -1.2467080082372155 Energy: -1.2862495096418025 Energy: -1.2467080081150788 Energy: -1.342785063701365 Energy: -1.1892943653766839 Energy: -0.805241026497119 Energy: -1.1892943653766839 Energy: -1.3427850637068262 Energy: -1.1892943653766839 Energy: -1.0750461823438084 Energy: -1.2086987792663166 Energy: -1.3440932958755325 Energy: -1.2086987792669994 Energy: -1.0750461819534738 Energy: -1.208698779267682 Energy: -1.1770464511834813 Energy: -1.3923133886763819 Energy: -1.1459176267863955 Energy: -1.3923133886763819 Energy: -1.1770464505140878 Energy: -1.3923133886763819 Energy: -1.3639697486977818 Energy: -1.405482712912484 Energy: -1.1508531134385556 Energy: -1.405482712912484 Energy: 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Energy: -1.0029224780497283 Energy: -1.3304695490756768 Energy: -1.2947564756305772 Energy: -1.2982737268383364 Energy: -1.4335265621788529 Energy: -1.2982737268383364 Energy: -1.2947564756319423 Energy: -1.298273726839019 Energy: -1.376297187877319 Energy: -1.4330416075628225 Energy: -1.0088090664131195 Energy: -1.433041607563505 Energy: -1.376297187877319 Energy: -1.4330416075628225 Energy: -1.173523181845655 Energy: -1.0809260459908507 Energy: -1.149790664678179 Energy: -1.0809260459908507 Energy: -1.198381136252068 Energy: -1.0809260459915333 Energy: -1.1882502425984935 Energy: -1.0809976577257787 Energy: -1.1497906646829268 Energy: -1.0809976577257787 Energy: -1.1824278987774604 Energy: -1.0809976577257787 Energy: -1.450746166052556 Energy: -1.4294166302052167 Energy: -0.9858332015628604 Energy: -1.4294166302052167 Energy: -1.4507461660409817 Energy: -1.4294166302052167 Energy: -1.2815667257648808 Energy: -1.3670443386828293 Energy: -1.3825533488856367 Energy: -1.3670443386828293 Energy: -1.2815667257648808 Energy: -1.3670443386828293 Energy: -1.0023801454665606 Energy: -1.3293865844165815 Energy: -1.0103795023861593 Energy: -1.3293865844165815 Energy: -1.0023801454672432 Energy: -1.3293865844172643 Energy: -1.1495216707792446 Energy: -1.5888622642031975 Energy: -1.418301909977682 Energy: -1.5888622642025148 Energy: -1.1495222930767544 Energy: -1.58886226420388 Energy: -0.9060814977059038 Energy: -1.1866845644247903 Energy: -1.1508857038752496 Energy: -1.1866845644247903 Energy: -0.9060814977099998 Energy: -1.1866845644254729 Energy: -1.4471890489278938 Energy: -1.5932442268766742 Energy: -1.089405760675643 Energy: -1.5932442268753084 Energy: -1.4471890489197017 Energy: -1.5932442268766742 Energy: -1.210270826166601 Energy: -1.3772499874108934 Energy: -0.9873434672303555 Energy: -1.3772499874108934 Energy: -1.210270826166601 Energy: -1.3772499874108934 Energy: -1.3042501128280346 Energy: -1.4155340077350351 Energy: -1.4534283295260748 Energy: 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-1.4142299972709609 Energy: -0.9992564262450583 Energy: -1.4142299972709609 minimum gb energy = -1.6380064945566235 eV minimum distance = 2.27382284685011 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: -1.6119251614809846 Energy: -0.5403127786907245 Energy: -1.6622515199546748 Energy: -0.5403127786923063 Energy: -1.5737846964868696 Energy: -0.5403127786923063 Energy: -1.4656935403921951 Energy: -0.772095288190617 Energy: -1.3803420568008185 Energy: -0.772095288190617 Energy: -1.4656933856126506 Energy: -0.772095288190617 Energy: -1.3647019470754558 Energy: -0.5897948094899295 Energy: -1.2923153994761032 Energy: -0.5897948094899295 Energy: -1.3647019470754558 Energy: -0.5897948094899295 Energy: -1.5012023329207063 Energy: -0.8354461087382857 Energy: -1.3092746725522486 Energy: -0.8354461087382857 Energy: -1.5012064986666702 Energy: -0.8354461087382857 Energy: -1.3754169746608598 Energy: 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Energy: -0.5599959017231582 Energy: -1.3619745296657422 Energy: -0.5599959017231582 Energy: -0.8950385673783303 Energy: -0.5599959017215764 Energy: -0.9360085693196564 Energy: -0.8277251494786553 Energy: -1.3690316318996678 Energy: -0.8277251494786553 Energy: -0.936007472114157 Energy: -0.8277251494786553 minimum gb energy = -1.6622515199546748 eV minimum distance = 2.28049296821209 Angstroms sigma value = 19 ======================================== theta = 31.586338096527925 ======================================== Energy: 0.12035186797451955 Energy: -0.4767423462207294 Energy: -0.8094202568134239 Energy: -0.4767423462207294 Energy: 0.12035186769880304 Energy: -0.4767423462207294 Energy: -0.8229708886772977 Energy: -0.7184545693671291 Energy: -0.4618867685363379 Energy: -0.7184545693671291 Energy: -0.8229948282383198 Energy: -0.7184545693671291 Energy: -0.30376259304748704 Energy: -0.4914925009171628 Energy: -0.39822005040241815 Energy: -0.4914925009171628 Energy: -0.30376259291898994 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Energy: -0.6462883437060387 Energy: -0.7330359003299448 Energy: -0.5230166390367893 Energy: -0.7330359003308832 Energy: -0.8095451942496902 Energy: -0.47674234622166767 Energy: 0.12035186781320513 Energy: -0.4767423462207294 Energy: -0.8094657303427882 Energy: -0.4767423462207294 Energy: -0.46188676859636446 Energy: -0.7184545693671291 Energy: -0.23958023508807333 Energy: -0.7184545693671291 Energy: -0.4618867685569794 Energy: -0.7184545693671291 Energy: -0.39822005041086234 Energy: -0.4914925009171628 Energy: -0.30376259064288935 Energy: -0.49149250091622454 Energy: -0.39822005040804764 Energy: -0.49149250091622454 minimum gb energy = -0.8684246504950288 eV minimum distance = 2.25849674640532 Angstroms sigma value = 27 ======================================== theta = 38.94244126898138 ======================================== Energy: -1.4918108939107733 Energy: -1.2754834214595119 Energy: -1.7695386233713384 Energy: -1.275483421458598 Energy: -1.4362231872215008 Energy: 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Energy: -1.0925405488869597 Energy: -0.4298785660163133 Energy: -1.2865949716133755 Energy: -1.4579974934917175 Energy: -1.2865949716131406 Energy: -0.42987856601884655 Energy: -1.2865949716135847 Energy: -1.1335942066557247 Energy: -1.2903265687463736 Energy: -1.4174512391017244 Energy: -1.2903265599999822 Energy: -1.1335907263497988 Energy: -1.2903265822695473 Energy: -1.2784417389262217 Energy: -0.8281835013183722 Energy: -1.2609203383252676 Energy: -0.8281835013176931 Energy: -1.2784417400235983 Energy: -0.8281835013179282 Energy: -1.4609521201667441 Energy: -1.4200797714561049 Energy: -1.3015112757217213 Energy: -1.420079771457254 Energy: -1.465833585758957 Energy: -1.420079771457019 Energy: -1.5247236038216254 Energy: -1.548894075894985 Energy: -1.8357000418003175 Energy: -1.54889407589522 Energy: -1.5247569260655482 Energy: -1.54889407589522 minimum gb energy = -1.8357000418003175 eV minimum distance = 2.26100196278986 Angstroms sigma value = 9 ======================================== theta = 44.00342734889962 ======================================== Energy: -0.8574704168813666 Energy: -1.312954336576297 Energy: -1.911083190157607 Energy: -1.3129543365756513 Energy: -0.8574704168794293 Energy: -1.3129543365756513 Energy: -1.2531831643209423 Energy: -1.9400120021556415 Energy: -0.9676023106265599 Energy: -1.9400120021556415 Energy: -1.2531831599518577 Energy: -1.9400120021556415 Energy: -1.246741539026654 Energy: -1.3379961526445998 Energy: -1.35821367672505 Energy: -1.3379961526445998 Energy: -1.2467415420848167 Energy: -1.3379961526445998 Energy: -1.5920444617859828 Energy: -1.5245371795281997 Energy: -1.1282603604331152 Energy: -1.5245371795281997 Energy: -1.5920444617466216 Energy: -1.5245371795281997 Energy: -1.3561285288747567 Energy: -1.553058259539634 Energy: -0.9956351831410613 Energy: -1.5530582595409252 Energy: -1.3561285288766938 Energy: -1.5530582595402798 Energy: -1.4750637695912072 Energy: -1.4657959002141008 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Energy: -1.2350312072597447 Energy: -1.5967951060822203 Energy: -1.1564383688529178 Energy: -1.5967951060828662 Energy: -1.1075316244441349 Energy: -1.3382380118660708 Energy: -1.5998489979712638 Energy: -1.338238011865425 Energy: -1.1075316244441349 Energy: -1.3382380118667165 Energy: -1.1702544941902835 Energy: -1.5659995692809348 Energy: -1.2127717732412104 Energy: -1.4224345888635148 Energy: -1.170254494196095 Energy: -1.7821998632982567 Energy: -1.6901269202398206 Energy: -1.3376086866044157 Energy: -1.1082213250935047 Energy: -1.3376086866037697 Energy: -1.6901269315398673 Energy: -1.3376086866044157 Energy: -1.2170763272366756 Energy: -1.596339180062979 Energy: -1.1306733506202156 Energy: -1.596339180062979 Energy: -1.2170763272366756 Energy: -1.5963391800623625 Energy: -1.8544017134483617 Energy: -1.3455640642317923 Energy: -0.916025499688291 Energy: -1.3455640642317923 Energy: -1.8544017084944664 Energy: -1.345564064232438 Energy: -1.016683251994031 Energy: -1.7174382330936186 Energy: -1.4833543883777462 Energy: -1.7174382330936186 Energy: -1.0166832519953224 Energy: -1.7174382330936186 Energy: -1.261607709881739 Energy: -1.532146129040769 Energy: -1.174661121432666 Energy: -1.532146129040123 Energy: -1.2616077098746359 Energy: -1.532146129040123 Energy: -0.799378059486216 Energy: -1.3222694983705265 Energy: -1.407446613105462 Energy: -1.3222694983705265 Energy: -0.7993780594778213 Energy: -1.3222694983705265 Energy: -0.9532232943177105 Energy: -1.408353428664099 Energy: -1.393125821491532 Energy: -1.408353428664745 Energy: -0.9532232928738237 Energy: -1.408353428664745 Energy: -1.189259623339376 Energy: -1.524226839101078 Energy: -1.27870179814074 Energy: -1.524226839100432 Energy: -1.1892596233387303 Energy: -1.524226839100432 Energy: -1.2079716683040043 Energy: -1.6450845300688388 Energy: -1.0297649359771173 Energy: -1.6450845300688388 Energy: -1.2079716682769122 Energy: -1.645084530068193 Energy: -1.2903088331189316 Energy: -1.348828336000373 Energy: 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Energy: -0.6484649671131597 Energy: -1.112109499868289 Energy: -0.9421836190906896 Energy: -1.1121094997404704 Energy: -0.6484649672483283 Energy: -1.1121094996684762 Energy: -0.6304356232080173 Energy: -1.5467060978003124 Energy: -0.9293278435431527 Energy: -1.546706097809132 Energy: -0.6297586576383276 Energy: -1.5467060978781861 Energy: -0.4479649804569749 Energy: -0.6941349731258163 Energy: -1.938407662599448 Energy: -0.6941349731258163 Energy: -0.44796498045844485 Energy: -0.6941349731258163 Energy: -0.6277299955288395 Energy: -1.5467060978620166 Energy: -0.9216318442888002 Energy: -1.5467060978590768 Energy: -0.6178238878084971 Energy: -1.5467060978017824 Energy: -0.6204261317400976 Energy: -1.1085189897030527 Energy: -0.9425432661000819 Energy: -1.1085189897074623 Energy: -0.6204261317489173 Energy: -1.1085189897015826 Energy: -0.9083436728616346 Energy: -1.1111223295132853 Energy: -1.738337666268267 Energy: -1.1111223295132853 Energy: -0.9100242472961457 Energy: 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minimum gb energy = -1.6525120695417714 eV minimum distance = 2.27168613460024 Angstroms sigma value = 33 ======================================== theta = 62.439396894736774 ======================================== Energy: -1.325181417011006 Energy: -1.1998492336900302 Energy: -2.6237873218220287 Energy: -1.1998492336900302 Energy: -1.3251814170127927 Energy: -1.1998492336900302 Energy: -1.9782182604400491 Energy: -1.8703029960720667 Energy: -2.1744656155603885 Energy: -1.8703029960738535 Energy: -1.9782182604203935 Energy: -1.8703029960714712 Energy: -1.4398706140007564 Energy: -1.420048699945646 Energy: -2.480434154186206 Energy: -1.420048699947433 Energy: -1.4398706140019477 Energy: -1.4200486999462418 Energy: -1.861331032705736 Energy: -2.4018172984712987 Energy: -2.16279970829334 Energy: -2.401813764497027 Energy: -1.8613310312405913 Energy: -2.4018164019707764 Energy: -1.9364690814508387 Energy: -1.5351924697769759 Energy: -2.5619878181602767 Energy: -1.5351924697757846 Energy: 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Energy: -0.9025108107082789 Energy: -1.132972762077015 Energy: -0.9608854259662302 Energy: -0.2868235796008658 Energy: -0.968698190522571 Energy: -0.5888805212159596 Energy: -0.8972380512320203 Energy: -0.728995547833382 Energy: -0.9165375161622044 Energy: -0.5888805212205257 Energy: -0.9531853006989167 Energy: -0.5749801427756215 Energy: -0.49725868617944585 Energy: -0.8460461865496194 Energy: -0.4726333359304821 Energy: -0.5749801461612468 Energy: -0.45781839390331147 Energy: -0.8262359841282882 Energy: -0.9540574341409852 Energy: -1.0980372772405809 Energy: -0.979209898420045 Energy: -0.826235984010524 Energy: -0.9546312116870318 Energy: -0.7612616402101585 Energy: -0.6723130965792664 Energy: -0.8529091948386098 Energy: -0.5022041781839462 Energy: -0.7612617335118721 Energy: -0.57420586899445 Energy: -1.1015349533952945 Energy: -1.182920916711708 Energy: -0.8224355793621578 Energy: -1.1753307482335893 Energy: -1.1015349532684189 Energy: -1.2139156253943053 Energy: -1.019025286488332 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Energy: -0.9138482257804859 Energy: -2.3474982403482043 Energy: -0.9138482254211894 Energy: -1.4944184444130348 Energy: -0.9854413363182827 Energy: -1.903204409532964 Energy: -0.9713449075230817 Energy: -1.4944184444153996 Energy: -0.9828802052473036 Energy: -2.088261894355973 Energy: -0.12121488402753787 Energy: -2.210364298457868 Energy: -0.12121483365843162 Energy: -2.068511582725874 Energy: -0.12121484472221301 minimum gb energy = -2.9391982931650364 eV minimum distance = 2.28332211661568 Angstroms sigma value = 17 ======================================== theta = 93.3722866834339 ======================================== Energy: -0.2961433030728123 Energy: -1.6318147466165434 Energy: -0.565511763061167 Energy: -1.5802121135730394 Energy: -0.29614330287891266 Energy: -1.6107138279109603 Energy: -0.5807345502364548 Energy: -0.8424179804761635 Energy: -0.8223704074242669 Energy: -0.8424179803775412 Energy: -0.5807347867750369 Energy: -0.8424179799747301 Energy: -0.8215234645038741 Energy: -0.8054414013627368 Energy: -2.1343735974100024 Energy: -0.8054414014596866 Energy: -0.8215234645055465 Energy: -0.8054414009081251 Energy: -2.2458711865530496 Energy: -0.8171565048263323 Energy: -0.8353469247194947 Energy: -0.8171565048697718 Energy: -2.2259040775028476 Energy: -0.8171565047143327 Energy: -2.0659025059890674 Energy: -0.9035164902467174 Energy: -0.6407777148057083 Energy: -0.8915680671718762 Energy: -2.072743477096843 Energy: -0.8963180033452146 Energy: -0.8315040316936683 Energy: -0.31654060264858974 Energy: -0.2954630297878012 Energy: -0.31654060264858974 Energy: -0.8353956237679441 Energy: -0.31654060265026196 Energy: -0.8460275471681028 Energy: -0.6146735848701518 Energy: -0.5472464584091754 Energy: -0.6146735848718239 Energy: -0.8460275419297327 Energy: -0.6146735848701518 Energy: -2.246443332530307 Energy: -0.46742507050867427 Energy: -0.8950654717774007 Energy: -0.4896023343240535 Energy: -2.2617830816221565 Energy: -0.49999930365551554 Energy: 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Energy: -2.26576134332349 Energy: -2.849435042061735 Energy: -2.0059743268771992 Energy: -1.2809354914899858 Energy: -1.0517503063870821 Energy: -1.3372877562209156 Energy: -2.0059743238429 Energy: -1.278253394042138 Energy: -2.2793968650329557 Energy: -2.8570352785984974 Energy: -1.1085253033564577 Energy: -2.8986045552905524 Energy: -2.2897920950940573 Energy: -2.898301100498324 Energy: -1.8736829401554926 Energy: -1.232202402119367 Energy: -1.7575071840789993 Energy: -1.2322024021238873 Energy: -1.8735381712972334 Energy: -1.2322024021174298 Energy: -1.4492333139282287 Energy: -1.4006751876782495 Energy: -2.2994631111273787 Energy: -1.4006753076186917 Energy: -1.4492333139301659 Energy: -1.4006753100649811 Energy: -1.1928751678194889 Energy: -2.195598648081273 Energy: -2.13484465204104 Energy: -2.19559864807417 Energy: -1.1928751679130927 Energy: -2.195598648079336 minimum gb energy = -2.930181928902322 eV minimum distance = 2.27870492717175 Angstroms sigma value = 57 ======================================== theta = 99.36891557845483 ======================================== Energy: -2.060261696122878 Energy: -3.5532414347145123 Energy: -2.984729691408827 Energy: -3.2879243941034813 Energy: -2.0307824490127087 Energy: -3.5710543622542326 Energy: -5.3930647800153455 Energy: -6.423423412618086 Energy: -3.7155584968936717 Energy: -6.429902957574566 Energy: -5.236488821153952 Energy: -6.428093720576322 Energy: -5.356318733128053 Energy: -2.059612471822174 Energy: -4.541808287847848 Energy: -2.0596124718631326 Energy: -5.3674214770421855 Energy: -2.0596124718411 Energy: -6.022162416657055 Energy: -4.653439141235012 Energy: -4.589621571751075 Energy: -4.553739965856627 Energy: -5.892243995007651 Energy: -4.534315629998438 Energy: -4.8778259218881965 Energy: -5.833151600828628 Energy: -2.6533787786600733 Energy: -5.926198468645516 Energy: -5.2576088395118425 Energy: -5.881151315363191 Energy: -5.593229028743209 Energy: -4.500918091016437 Energy: 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Energy: -4.8917908281677525 Energy: -5.891223638985638 Energy: -5.095743354722634 Energy: -5.102279119357868 Energy: -2.793087281200637 Energy: -3.6640042936713804 Energy: -2.8280379883292865 Energy: -5.226104341423698 Energy: -2.8639514700073194 Energy: -1.8790997426831844 Energy: -4.468330365768853 Energy: -4.541840853024579 Energy: -4.483784150242515 Energy: -1.8790997426884415 Energy: -5.514477302637862 Energy: -3.2469357118979207 Energy: -3.0649729870491185 Energy: -6.455371522060256 Energy: -3.154765409575865 Energy: -3.217502469986854 Energy: -3.123957614649003 Energy: -3.7419908718384627 Energy: -2.986350129447415 Energy: -3.78012201864663 Energy: -2.9423137054414106 Energy: -3.7940550063793 Energy: -2.895317350174389 Energy: -2.223435732602607 Energy: -5.627041486539994 Energy: -6.541600485546129 Energy: -5.588208146097371 Energy: -2.2743698080301797 Energy: -5.614049267577406 Energy: -1.8202542070383345 Energy: -6.040212186757574 Energy: -3.721419214589144 Energy: 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Energy: -2.1047081901369302 Energy: -4.050129170195734 Energy: -2.263315317918263 Energy: -2.4525631850823943 Energy: -6.492335458509949 Energy: -2.415943724631305 Energy: -2.261296686771956 Energy: -2.461624401283176 Energy: -5.409964256196138 Energy: -3.2070327892333426 Energy: -6.445191348257138 Energy: -3.3250327790525276 Energy: -5.534066932362474 Energy: -3.258076377293091 Energy: -5.4240290221673275 Energy: -5.019602795302328 Energy: -4.536226247710938 Energy: -4.963329776570897 Energy: -5.235646023211868 Energy: -5.0654399518995685 minimum gb energy = -6.541600485546129 eV minimum distance = 2.22807404337325 Angstroms sigma value = 43 ======================================== theta = 102.11511746203723 ======================================== Energy: 0.027518109954596172 Energy: -0.9682192193668906 Energy: -0.46379488772222505 Energy: -0.9682192969534692 Energy: 0.027518109955362243 Energy: -0.9682192832858556 Energy: -1.2193204968539626 Energy: -1.4853296595914032 Energy: 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Energy: -0.7960329810643042 Energy: -1.3600007205493994 Energy: -0.8065951559893509 Energy: -1.3600007205493994 Energy: -0.17063854662370695 Energy: -0.9216119358229485 Energy: -0.7913176770674543 Energy: -0.9216119688935007 Energy: -0.17063854662370695 Energy: -0.9216119125997332 Energy: -1.4926089330553132 Energy: -0.5892518496837197 Energy: -0.7313350846026457 Energy: -0.5892518496829536 Energy: -1.4926090034623414 Energy: -0.5892518496829536 Energy: -0.7142276683087329 Energy: -1.204414273786119 Energy: -0.8792828604368287 Energy: -1.2044146945796599 Energy: -0.7142276683087329 Energy: -1.2044133753026818 Energy: -1.5641308828253804 Energy: -0.88275788480751 Energy: -0.29686290712945573 Energy: -0.8825633753032212 Energy: -1.5637833675141328 Energy: -0.8825322208964076 Energy: -0.7689786650359924 Energy: -1.9785326967953423 Energy: -0.5895459680220642 Energy: -1.9565628466043292 Energy: -0.7689786650352263 Energy: -1.9805865717312705 Energy: -0.34896765596536033 Energy: 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Energy: -0.7809038048853395 Energy: -0.5863514747644849 Energy: -0.7808138170575243 Energy: -0.6952474749296874 Energy: -0.781013796650215 Energy: -0.7143880813608816 Energy: -1.2098784921023418 Energy: -1.3749141865993435 Energy: -1.2098910487683951 Energy: -0.7143880813601153 Energy: -1.2098832492946163 Energy: -0.19128572233447227 Energy: -0.7842443780095525 Energy: -0.6365769290577868 Energy: -0.7842443780087865 Energy: -0.19128572191487211 Energy: -0.7842443780202428 Energy: -0.16392779650555417 Energy: -1.2408945177973554 Energy: -1.3498129670733312 Energy: -1.240892472973566 Energy: -0.16392779648410408 Energy: -1.2408973484925663 Energy: -0.7102882351227134 Energy: -0.7657645962179217 Energy: -1.364476959317503 Energy: -0.7657645962171556 Energy: -0.7102882351204152 Energy: -0.7657645962179217 Energy: -0.8185370680210288 Energy: -0.9622927176338427 Energy: -0.42602478506093366 Energy: -0.999074682581708 Energy: -0.8185370682216708 Energy: -1.0128931865340316 Energy: 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-1.3319197306261892 Energy: -0.7657837153246033 Energy: -0.6949617262420688 Energy: -0.7657837153238373 Energy: -1.331919730625423 Energy: -0.7657837153246033 Energy: -1.3185417651583895 Energy: -1.2718546618305593 Energy: -0.6513963825250532 Energy: -1.2712456187695447 Energy: -1.3185417651583895 Energy: -1.2727593380847642 Energy: -0.6725347030551561 Energy: -0.9474401037214453 Energy: 0.0381950248615626 Energy: -0.947440104823305 Energy: -0.6725347030551561 Energy: -0.9474401046839489 Energy: -1.3373610469076238 Energy: -1.0066990730083032 Energy: -0.6971535917937555 Energy: -1.006699072966935 Energy: -1.3373610473593993 Energy: -1.0066990730465717 Energy: -0.4296252566851877 Energy: -0.8038479372538364 Energy: -0.6938663690009789 Energy: -0.8038488395138838 Energy: -0.4296252566109132 Energy: -0.8038500960672176 minimum gb energy = -1.9805865717312705 eV minimum distance = 2.22694244288624 Angstroms sigma value = 81 ======================================== theta = 109.47122063449069 ======================================== Energy: -0.19637576573883597 Energy: -0.41584081438156906 Energy: -0.1142790420779685 Energy: -0.4158408143812812 Energy: -0.19637576573883597 Energy: -0.4158408143812812 Energy: -0.0719982185510195 Energy: -0.2557973047171655 Energy: -0.19641264601985384 Energy: -0.2557973047174534 Energy: -0.0719982185507636 Energy: -0.2557973047171655 Energy: -0.19643076786311994 Energy: -0.255925334549714 Energy: -0.07051803555852716 Energy: -0.2559253345494262 Energy: -0.19643076786311994 Energy: -0.2559253345494262 Energy: -0.11427904207742473 Energy: -0.4158408143812812 Energy: -0.19637576573883597 Energy: -0.4158408143821128 Energy: -0.114279042076849 Energy: -0.4158408143821128 Energy: -0.19641264601985384 Energy: -0.2557973047171655 Energy: -0.0719982185510195 Energy: -0.2557973047171655 Energy: -0.19641264601985384 Energy: -0.2557973047174534 Energy: -0.07051803555769554 Energy: -0.2559253345494262 Energy: -0.19643076786340782 Energy: -0.2559253345494262 Energy: -0.07051803555910291 Energy: -0.2559253345494262 Energy: -0.19637576573883597 Energy: -0.4158408143812812 Energy: -1.5117095678230708 Energy: -0.4158408143812812 Energy: -0.19637576573883597 Energy: -0.4158408143812812 Energy: -0.07199821855047574 Energy: -0.2557973047171655 Energy: -0.19641264601985384 Energy: -0.2557973047171655 Energy: -0.0719982185507636 Energy: -0.2557973047174534 Energy: -0.19643076786311994 Energy: -0.255925334549714 Energy: -0.07051803555740767 Energy: -0.2559253345494262 Energy: -0.19643076786311994 Energy: -0.25592533454913835 Energy: -0.4085545277127915 Energy: -0.41584081438156906 Energy: -0.19637576573883597 Energy: -0.41584081438185694 Energy: -0.4085545277130794 Energy: -0.41584081438156906 minimum gb energy = -1.5117095678230708 eV minimum distance = 2.32084512722628 Angstroms sigma value = 3 ======================================== theta = 117.56060310526324 ======================================== Energy: 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Energy: -1.7789116740133468 Energy: -0.46688645270706314 Energy: -0.8161528548575774 Energy: -2.8706952228837155 Energy: -2.0040385073763876 Energy: -2.8706952122138043 Energy: -0.8161528547700166 Energy: -2.8706952066233407 Energy: -1.7736866512742202 Energy: -2.263010793219691 Energy: -0.4766572438520368 Energy: -2.2632572301883753 Energy: -1.7890177124839939 Energy: -2.263189678379946 Energy: -1.5564280270502577 Energy: -0.25071903341135604 Energy: -1.5213609918102844 Energy: -0.25071903340175433 Energy: -1.556426110539072 Energy: -0.25071903331659406 minimum gb energy = -3.0878849612135264 eV minimum distance = 2.31272392782338 Angstroms sigma value = 33 ======================================== theta = 124.1232945407953 ======================================== Energy: -1.8022120187605242 Energy: -1.1806642291879013 Energy: -2.148689317359585 Energy: -1.1806642218604966 Energy: -1.792904769009414 Energy: -1.1806642498535 Energy: -1.1259515486911396 Energy: -1.9004704826896985 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2.27020874976585 Angstroms sigma value = 41 ======================================== theta = 129.5211963586422 ======================================== Energy: -3.0370634825455243 Energy: -1.6888297541729085 Energy: -1.5993144926450318 Energy: -1.6888336967758226 Energy: -2.9502642197126696 Energy: -1.688831621041186 Energy: -2.6827018701182364 Energy: -3.6566192652743847 Energy: -3.271881519233714 Energy: -3.6566190057301546 Energy: -2.67958795244141 Energy: -3.656619126449894 Energy: -3.5482851870805123 Energy: -2.987211016464562 Energy: -3.5660298726476887 Energy: -2.9872104813160147 Energy: -3.0685845263001696 Energy: -2.987213025147433 Energy: -2.0524099781335594 Energy: -3.5022522585928315 Energy: -3.586270801154554 Energy: -3.502170852434597 Energy: -2.052409978195924 Energy: -3.5023571510278875 Energy: -2.841866524796052 Energy: -2.4510848735625665 Energy: -3.3627533163814585 Energy: -2.4575501754176496 Energy: -2.841866778110712 Energy: -2.500663895253476 Energy: 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-3.926835951959839 Energy: -3.01885806637269 Energy: -1.987807501808791 Energy: -2.9933565157292015 Energy: -3.913075947677581 Energy: -2.9915204264446897 Energy: -2.2653121598836874 Energy: -3.5154655071914207 Energy: -3.358531804107612 Energy: -3.5155001503604772 Energy: -2.2653121598857657 Energy: -3.5155287621885694 Energy: -3.391762899110713 Energy: -2.4646519485860248 Energy: -3.408123921878254 Energy: -2.4440392825425667 Energy: -3.2952720761871817 Energy: -2.485582136278272 minimum gb energy = -3.926835951959839 eV minimum distance = 2.26272349436875 Angstroms sigma value = 11 ======================================== theta = 135.99657265110037 ======================================== Energy: -0.5088600839573365 Energy: 0.22540492470147624 Energy: -1.1188053206098887 Energy: 0.22540492470147624 Energy: -0.6001967527461428 Energy: 0.22540492470147624 Energy: -0.5509370987004383 Energy: -0.5091144723323164 Energy: -0.9130945097711856 Energy: -0.47108778823240033 Energy: 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Energy: -1.1171065277987982 Energy: -0.8718667427224294 Energy: -1.029013961586537 Energy: -1.145808990604517 Energy: -1.095014924881992 Energy: -1.145808990604517 Energy: -1.0163202666962174 Energy: -1.1458089905725544 Energy: -1.2738448417870452 Energy: -0.7917228372304586 Energy: -1.2523330822144287 Energy: -0.780232390840926 Energy: -1.3441104465717166 Energy: -0.8064192903513003 Energy: -1.0143538083595771 Energy: -0.7529041164496002 Energy: -0.38355120052098424 Energy: -0.7029275102381263 Energy: -1.0126318049354406 Energy: -0.6997131153378385 Energy: -1.1802053093884597 Energy: -0.8379413267169117 Energy: -0.706468436727303 Energy: -0.880599871781999 Energy: -1.1448108839130535 Energy: -0.9040970671844802 Energy: -0.6885854774262461 Energy: -1.2238441804590168 Energy: -0.6100918424257223 Energy: -1.2473966724834256 Energy: -0.6885854783326812 Energy: -1.0749358371875986 Energy: -1.122701183227284 Energy: -1.2543540700121283 Energy: -0.9963520702556543 Energy: -1.254348107486112 Energy: -1.0331060158298297 Energy: -1.2543525210993456 Energy: -1.0146592667008425 Energy: -0.7414479259729287 Energy: -0.7122547866575788 Energy: -0.7107743536455763 Energy: -1.1276189730460457 Energy: -0.7046797852951624 Energy: -1.3279309996929742 Energy: -0.4327107275208837 Energy: -1.0963583205018177 Energy: -0.31306250071955566 Energy: -1.3274929378671112 Energy: -0.2418388787752826 Energy: -1.043634100017898 Energy: -0.2804241277499197 Energy: -1.1843219325508376 Energy: -0.38556553653403686 Energy: -1.09122037105856 Energy: -0.27064854516969117 Energy: -0.7468315111284052 Energy: -0.9443061316804995 Energy: -1.0978731982215093 Energy: -0.9482812040642262 Energy: -0.7107263078849868 Energy: -0.936987767999351 Energy: -1.0013341319941425 Energy: -1.4230660529438726 Energy: -1.008995536243359 Energy: -1.3775126209483952 Energy: -1.0013385202739746 Energy: -1.3131952435982026 Energy: -1.2304463766543494 Energy: -1.1196823303862122 Energy: -0.6769509242757998 Energy: 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-0.9679816650197505 Energy: -1.0103376921974283 Energy: -1.0682435093474312 Energy: -0.6332647813524473 Energy: -0.6727798473704849 Energy: -0.20708574573847313 Energy: -0.6316161938236292 Energy: -0.743249869586734 Energy: -0.6160031438234714 Energy: -0.9213881910295754 Energy: -0.662422595550059 Energy: -0.9297622326281887 Energy: -0.6464055967105149 Energy: -0.9213882085447168 Energy: -0.7621723649779581 Energy: -1.1289511976858277 Energy: -1.180277887971789 Energy: -0.8798512384129504 Energy: -1.019734308963045 Energy: -1.1380558207185993 Energy: -1.1760916974278075 Energy: -0.9915449678876306 Energy: -1.330457858428464 Energy: -1.2253752866228513 Energy: -1.2774746518196611 Energy: -0.991542587865421 Energy: -1.3014378397542903 Energy: -0.9080987693952358 Energy: -0.4943984204118057 Energy: -1.0081153346131426 Energy: -0.5014895173423493 Energy: -1.0691052216219288 Energy: -0.3861974618468432 minimum gb energy = -1.4686202967247708 eV minimum distance = 2.27140436091492 Angstroms sigma value = 57 ======================================== theta = 141.05755873101862 ======================================== Energy: -0.028959569251914532 Energy: 0.13290272657034913 Energy: -0.5407521303716653 Energy: 0.13290270983934085 Energy: -0.028959569251914532 Energy: 0.13290274865850507 Energy: -0.18749183576519746 Energy: -0.9950259235887537 Energy: -0.7439829300730092 Energy: -0.9950260954843614 Energy: -0.18749183466386624 Energy: -0.9950258634399816 Energy: -0.17598210768267575 Energy: -0.759731199749743 Energy: -0.8188405914577672 Energy: -0.7643104049218028 Energy: -0.17598210768105066 Energy: -0.7598054451450003 Energy: -1.0671009199185972 Energy: -0.25592647896029574 Energy: -1.0373646356969235 Energy: -0.25592647896029574 Energy: -1.0586824444346654 Energy: -0.25592647896029574 Energy: -0.8528581946170606 Energy: -0.782096456503958 Energy: -0.1759606975167682 Energy: -0.765207473060224 Energy: -0.8527982160107255 Energy: -0.7589448195362525 Energy: -0.7238378291269869 Energy: -0.9984496316278886 Energy: -0.10689411525742275 Energy: -0.9980049749168843 Energy: -0.7238378291253618 Energy: -0.9988021133813401 Energy: -0.4353760281645245 Energy: 0.13290271728868178 Energy: -0.028959569251914532 Energy: 0.13290274975171082 Energy: -0.43537602817915033 Energy: 0.1329027253699243 Energy: -0.7439828427323365 Energy: -0.9950258360839841 Energy: -0.187491819048815 Energy: -0.9950262292706369 Energy: -0.7439833000295477 Energy: -0.9950260648893738 Energy: -0.806947176089129 Energy: -0.7670495417091372 Energy: -0.17598210768267575 Energy: -0.7582458832520883 Energy: -0.8221012000186684 Energy: -0.7592531894805709 Energy: -1.037364931361306 Energy: -0.25592647896029574 Energy: -1.057228953394419 Energy: -0.9433474964193899 Energy: -1.037354204069164 Energy: -0.25592647896029574 Energy: -0.1759606975167682 Energy: -0.7588435635634166 Energy: -0.8605044169173496 Energy: -0.7633171918599022 Energy: -0.1759606975167682 Energy: -0.7587532566496611 Energy: -0.10689411843144604 Energy: -0.99820467552823 Energy: -0.7238378291269869 Energy: -0.9981401467654631 Energy: -0.10689412099306879 Energy: -0.9988670111130334 Energy: -0.028959569251914532 Energy: 0.1329027109016699 Energy: -0.43537602816127435 Energy: 0.13290272694068508 Energy: -0.028959569251914532 Energy: 0.1329027056728305 Energy: -0.18749179815942182 Energy: -0.9950261546844869 Energy: -0.7439833418602999 Energy: -0.9950257601642258 Energy: -0.18749180388694242 Energy: -0.995025759391052 Energy: -0.17598210768267575 Energy: -0.760111664640843 Energy: -0.8092283619837345 Energy: -0.7600093213657277 Energy: -0.17598210768267575 Energy: -0.7568055508334677 Energy: -1.0571392287828631 Energy: -0.9433474964177648 Energy: -1.037364458900597 Energy: -0.25592647896029574 Energy: -1.0572626426966496 Energy: -0.19940143925563586 Energy: -0.8633240596227006 Energy: -0.7633149441766862 Energy: -0.1759606975167682 Energy: -0.7639514326625654 Energy: -0.8632606629541393 Energy: -0.7588881567656791 minimum gb energy = -1.0671009199185972 eV minimum distance = 2.30399061086017 Angstroms sigma value = 9 ======================================== theta = 148.41366190347208 ======================================== Energy: -2.8520444433015713 Energy: -3.1949074768538304 Energy: -2.0276302774677006 Energy: -3.1021295196390555 Energy: -2.8711056370909427 Energy: -3.224976834035322 Energy: -2.761750466553268 Energy: -3.5804489823099774 Energy: -3.1367870637604107 Energy: -3.365894547728603 Energy: -2.7868576112060723 Energy: -3.578903523789586 Energy: -0.7401238662162856 Energy: -2.6228339488059373 Energy: -3.0826474778301796 Energy: -3.8616018730322694 Energy: -0.7401238662388426 Energy: -3.9023072662004386 Energy: -0.7728729283567399 Energy: -2.531446207623351 Energy: -3.4342656871887347 Energy: -2.169190925254111 Energy: -0.772872928355413 Energy: -2.619293871290245 Energy: -2.536949480169829 Energy: -0.7998574960576288 Energy: -0.7788140216927213 Energy: 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-2.8421302758931235 Energy: -2.323426545649199 Energy: -3.066236480722546 Energy: -2.6537650585887227 Energy: -3.7662733599020077 Energy: -2.8687346176130637 Energy: -3.700041376207858 Energy: -2.5302650150251775 Energy: -3.6077349230444153 Energy: -0.7034691430740944 Energy: -2.8827348364370695 Energy: -3.1498884351113086 Energy: -2.9064673922026207 Energy: -0.7034691430740944 Energy: -2.784988478758902 Energy: -3.5202854843232294 Energy: -0.7417396110977408 Energy: -3.334818176957132 Energy: -0.7417396110990677 Energy: -3.615354844666964 Energy: -0.7417396110990677 Energy: -1.0190724549355625 Energy: -3.034751599001659 Energy: -3.288432720490048 Energy: -2.8749630410436136 Energy: -1.0190724549355625 Energy: -3.0339227131634283 minimum gb energy = -3.9135083894379066 eV minimum distance = 2.24527657186368 Angstroms sigma value = 27 ======================================== theta = 153.4746479833903 ======================================== Energy: -1.8159103576231346 Energy: 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-1.7886612239524347 Energy: -1.7834264020117725 Energy: -1.826497589642671 Energy: -1.5041954498312666 Energy: -1.8251616592765052 Energy: -2.610987739558626 Energy: -2.040973410259053 Energy: -2.3502260046215118 Energy: -1.8817653756396528 Energy: -2.702759677891396 Energy: -1.8344198449274753 Energy: -2.2899668456187166 Energy: -2.9511219507778264 Energy: -1.585062989551683 Energy: -2.80505842592398 Energy: -2.08251342513589 Energy: -3.2922127873129057 Energy: -2.320324180454647 Energy: -2.086124566603971 Energy: -2.8485009712245346 Energy: -2.3239355873214946 Energy: -2.3865930099644017 Energy: -2.2162398027110823 Energy: -1.9152431395069482 Energy: -1.9168531425795814 Energy: -3.1506576503394834 Energy: -1.870044690258991 Energy: -1.5273321224084915 Energy: -2.250046524143161 Energy: -2.1939528035576665 Energy: -2.415642938345135 Energy: -1.2170210081220123 Energy: -2.4078019344066592 Energy: -2.193300755627253 Energy: -2.38510331998014 Energy: -2.4543464422092143 Energy: -2.5234444297129186 Energy: -2.378256582752168 Energy: -2.648311599182731 Energy: -2.4722583771201103 Energy: -2.419174432280223 Energy: -2.1498903339637696 Energy: -1.0534205993205716 Energy: -2.42355271518555 Energy: -1.0534217697608903 Energy: -1.8627093007995317 Energy: -1.0534204934378752 Energy: -0.8288973484527205 Energy: -1.6975827376797878 Energy: -2.3969324904180986 Energy: -1.7308815141384717 Energy: -0.8288973484527205 Energy: -1.656458459169589 Energy: -1.7036426071401851 Energy: -1.5558611842013672 Energy: -1.8772768965567106 Energy: -1.77290728462271 Energy: -1.3982432138370864 Energy: -2.0824629101707 Energy: -2.012715448369471 Energy: -0.8819362043345252 Energy: -1.7399293064292503 Energy: -0.8814874262384417 Energy: -1.7429062732341902 Energy: -0.8732833091014336 Energy: -1.472066879355094 Energy: -1.4119292335007625 Energy: -2.2376116475249295 Energy: -1.4117814143634517 Energy: -1.4610065867787525 Energy: -1.4110619969983287 Energy: -1.8886712264044478 Energy: 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2.27673959979304 Angstroms sigma value = 33 ======================================== theta = 180.0 ======================================== Energy: 0.013904292055078604 Energy: -4.845267678618329 Energy: -3.5400601741415616 Energy: -4.897729007305619 Energy: 0.013904292055078604 Energy: -4.857176642572265 Energy: 0.014205554051292467 Energy: 0.0724134819454982 Energy: 0.014205554051292467 Energy: 0.07241348194346113 Energy: 0.01420555405058733 Energy: 0.07241348194346113 Energy: -3.5400601741353332 Energy: -4.842784671180894 Energy: 0.013904292055078604 Energy: -4.883372548591075 Energy: -3.54006017414638 Energy: -4.857641354296549 Energy: 0.014205554051292467 Energy: 0.07241348194346113 Energy: 0.014205554051292467 Energy: 0.07241348194483223 Energy: 0.01420555405058733 Energy: 0.07241348194346113 minimum gb energy = -4.897729007305619 eV minimum distance = 2.37575927322286 Angstroms sigma value = 1