Model name: model_name=MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Ni Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.521391749382019 cohesive_energy=4.450349978306989 mass=58.6934 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 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: 0.02052260611026747 Energy: 0.5149114030870355 Energy: 0.5149114030870355 Energy: 0.020522606108744092 Energy: 0.5149114030855123 Energy: 0.5149114030870355 Energy: 0.020522606108744092 Energy: 0.5149114030870355 Energy: 0.5149114030870355 Energy: 0.02052260611026747 Energy: 0.5120357736856318 Energy: 0.02407226413843752 Energy: 0.5124626739481654 Energy: 0.5120357736856318 Energy: 0.02407226413843752 Energy: 0.5124626739481654 Energy: 0.5120357736856318 Energy: 0.02407226413843752 Energy: 0.5124626739481654 Energy: 0.5120357736856318 Energy: 1.0702258991624796 Energy: 0.25061526306805254 Energy: 1.0566006085150612 Energy: 1.5645343235959914 Energy: 0.02100625622447101 Energy: 1.0566006085150612 Energy: 1.7859392044575928 Energy: 0.02100625622447101 Energy: 1.0566006085165849 Energy: 1.6198200463698689 Energy: 0.5120357736856318 Energy: 0.5124626739481654 Energy: 0.02407226413843752 Energy: 0.5120357736856318 Energy: 0.5124626739481654 Energy: 0.02407226413843752 Energy: 0.5120357736856318 Energy: 0.5124626739481654 Energy: 0.02407226413843752 Energy: 0.5120357736856318 Energy: 0.020522606108744092 Energy: 0.5149114030870355 Energy: 0.5149114030870355 Energy: 0.020522606108744092 Energy: 0.5149114030870355 Energy: 0.5149114030870355 Energy: 0.020522606108744092 Energy: 0.5149114030870355 Energy: 0.5149114030870355 Energy: 0.020522606108744092 Energy: 0.5120357736856318 Energy: 0.02407226413843752 Energy: 0.5124626739481654 Energy: 0.5120357736856318 Energy: 0.02407226413843752 Energy: 0.5124626739481654 Energy: 0.5120357736856318 Energy: 0.02407226413843752 Energy: 0.5124626739481654 Energy: 0.5120357736856318 Energy: 1.2548440873795392 Energy: 0.021006256222947627 Energy: 0.31156437953866745 Energy: 1.2548455267427787 Energy: 0.02100625622447101 Energy: 0.31156437953866745 Energy: 1.2547207341334559 Energy: 0.021006256222947627 Energy: 0.31156437953866745 Energy: 1.2548447210266593 minimum gb energy = 0.020522606108744092 eV minimum distance = 2.28682155992345 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 1.4766632719294985 Energy: 1.6720169384799195 Energy: 1.6725701643589874 Energy: 1.3887188369536292 Energy: 1.6720169384761878 Energy: 1.6725701643589874 Energy: 1.4766632719294985 Energy: 1.6720169384761878 Energy: 1.6725701643589874 Energy: 1.3887188369536292 Energy: 1.484541769872226 Energy: 1.417375398970842 Energy: 1.646089067781039 Energy: 1.4845417699803722 Energy: 1.4173753989745734 Energy: 1.646089067781039 Energy: 1.4845417695775722 Energy: 1.4173753989745734 Energy: 1.6460890677847704 Energy: 1.4845417694768894 Energy: 1.613590846389325 Energy: 1.7762681539348881 Energy: 1.7190052285540358 Energy: 1.5507146256374795 Energy: 1.7762681539386198 Energy: 1.7190052285577673 Energy: 1.613590846389325 Energy: 1.7762681539423513 Energy: 1.7190052285577673 Energy: 1.5507146256374795 Energy: 1.6700329297945802 Energy: 1.672912423322856 Energy: 1.336703097782497 Energy: 1.6700329297983119 Energy: 1.672912423322856 Energy: 1.3367030977862284 Energy: 1.6700329297983119 Energy: 1.672912423322856 Energy: 1.336703097782497 Energy: 1.6700329297983119 Energy: 1.2761862623798348 Energy: 1.812529951403874 Energy: 1.622382215382562 Energy: 1.2761862623798348 Energy: 1.8128670518546195 Energy: 1.622165778768653 Energy: 1.2761862623835665 Energy: 1.8125299514001425 Energy: 1.6223822153788305 Energy: 1.2761862623798348 Energy: 1.7497085374576626 Energy: 1.3458085164168734 Energy: 1.6049962012047507 Energy: 1.749708537461394 Energy: 1.345808516420605 Energy: 1.6049962012084822 Energy: 1.749708537461394 Energy: 1.345808516420605 Energy: 1.6049962012047507 Energy: 1.749708537461394 Energy: 1.6569537990275112 Energy: 1.3457062074038244 Energy: 1.7916559738998874 Energy: 1.6569537990237797 Energy: 1.3457062074038244 Energy: 1.7916559738998874 Energy: 1.656953799020048 Energy: 1.3457062074038244 Energy: 1.7916559738998874 Energy: 1.6569537990237797 Energy: 1.6264246884414186 Energy: 1.6284561504586232 Energy: 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1.6449887765953424 Energy: 1.6712534672001171 Energy: 1.6723302610910804 Energy: 1.3349652230885072 Energy: 1.6712534672038488 Energy: 1.6723302610910804 Energy: 1.3349652230847757 Energy: 1.6712534672038488 Energy: 1.6723302610910804 Energy: 1.3349652230847757 Energy: 1.6712534671963857 Energy: 1.3870738631041866 Energy: 1.812629678424586 Energy: 1.4567137062644917 Energy: 1.3870738631041866 Energy: 1.8119443577686007 Energy: 1.4567137062644917 Energy: 1.387073863100455 Energy: 1.8126296784282498 Energy: 1.4567137062644917 Energy: 1.387073863100455 Energy: 1.5992421901757248 Energy: 1.6981318008511812 Energy: 1.659667883984879 Energy: 1.5992421901794562 Energy: 1.6928505383997425 Energy: 1.6596678839811474 Energy: 1.5992421901757248 Energy: 1.6981318008474495 Energy: 1.659667883984879 Energy: 1.5992421901757248 Energy: 1.6578893694323753 Energy: 1.3368958327205114 Energy: 1.6571750163873826 Energy: 1.6578893694249124 Energy: 1.33689583271678 Energy: 1.657175016383651 Energy: 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1.6720169384761878 Energy: 1.6725701643589874 Energy: 1.3949749553699897 Energy: 1.484541769972909 Energy: 1.4173753989745734 Energy: 1.646089067781039 Energy: 1.484541769573841 Energy: 1.4173753989745734 Energy: 1.6460890677847704 Energy: 1.484541769323965 Energy: 1.4173753989783051 Energy: 1.6460890677847704 Energy: 1.4845417700363448 Energy: 1.610875639643479 Energy: 1.7762681539386198 Energy: 1.7190052285540358 Energy: 1.5958017054560993 Energy: 1.7762681539423513 Energy: 1.7190052285540358 Energy: 1.610875639643479 Energy: 1.7762681539423513 Energy: 1.7190052285577673 Energy: 1.5958017054560993 Energy: 1.6700329297983119 Energy: 1.672912423322856 Energy: 1.336703097782497 Energy: 1.6700329297983119 Energy: 1.672912423322856 Energy: 1.3367030977862284 Energy: 1.6700329297983119 Energy: 1.6729124233265877 Energy: 1.336703097782497 Energy: 1.6700329297983119 minimum gb energy = 1.2761862623798348 eV minimum distance = 2.22006980751134 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: 1.6319226712027117 Energy: 1.3518703103029903 Energy: 1.350608119081793 Energy: 1.5402023182272198 Energy: 1.3518703103011696 Energy: 1.3506081190836137 Energy: 1.6319226712063535 Energy: 1.3518703103011696 Energy: 1.350608119081793 Energy: 1.5402023182272198 Energy: 1.3512876041598554 Energy: 1.6149579868275017 Energy: 1.7221423297469263 Energy: 1.3512876041598554 Energy: 1.6149579868275017 Energy: 1.7221423297469263 Energy: 1.3512876041598554 Energy: 1.614957986825681 Energy: 1.722142329748747 Energy: 1.3512876041616764 Energy: 1.6688848367595173 Energy: 1.5310036359310204 Energy: 1.3396124696401415 Energy: 1.6518471507944654 Energy: 1.5310036359328414 Energy: 1.3396124696401415 Energy: 1.6688848367613378 Energy: 1.531003635934629 Energy: 1.3396124696383205 Energy: 1.6518471507944654 Energy: 1.5712591143001295 Energy: 1.5723072199947954 Energy: 1.3510627696785353 Energy: 1.556301487742067 Energy: 1.557299289480806 Energy: 1.3510627696785353 Energy: 1.5712591143001295 Energy: 1.5723072199929746 Energy: 1.3510627696785353 Energy: 1.5563014877402463 Energy: 1.4751161307821128 Energy: 1.956761234027601 Energy: 1.8312022141591424 Energy: 1.567576470769254 Energy: 1.956761234029422 Energy: 1.8312022141609634 Energy: 1.4751161307839338 Energy: 1.956761234029422 Energy: 1.8312022141591424 Energy: 1.567576470769254 Energy: 1.3388881297993438 Energy: 1.5642017045555887 Energy: 1.676876814561125 Energy: 1.3388881297993438 Energy: 1.5642017045537677 Energy: 1.676876814561125 Energy: 1.3388881297993438 Energy: 1.5642017045537677 Energy: 1.676876814561125 Energy: 1.338888129797523 Energy: 1.350896770258343 Energy: 1.5431598985086008 Energy: 1.3391022292068613 Energy: 1.350896770258343 Energy: 1.5760509946865553 Energy: 1.3391022292086823 Energy: 1.350896770256522 Energy: 1.54315989850678 Energy: 1.3391022292086823 Energy: 1.3508967702547015 Energy: 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Energy: 1.27441419395775 Energy: 1.286596163553672 Energy: 1.2747924200717398 Energy: 1.27441419395775 Energy: 1.286596163553672 Energy: 1.2747924200717398 Energy: 1.27441419395775 Energy: 1.286596163553672 Energy: 1.2752193544785677 Energy: 1.2830785609970075 Energy: 1.32005492835227 Energy: 1.2752193544785677 Energy: 1.2830785609970075 Energy: 1.320054928349534 Energy: 1.2752193544758814 Energy: 1.2830785609970075 Energy: 1.320054928349534 Energy: 1.275219354481304 Energy: 1.6549056440219938 Energy: 1.2809757855651378 Energy: 1.3776505985472594 Energy: 1.6549056440219938 Energy: 1.2809757855651378 Energy: 1.3776505985472594 Energy: 1.6549056440219938 Energy: 1.2809757855651378 Energy: 1.3776505985472594 Energy: 1.6549056440219938 Energy: 1.4655832312727306 Energy: 1.4225704918523587 Energy: 1.258130055545891 Energy: 1.4655832315461892 Energy: 1.4225704918523587 Energy: 1.258130055543155 Energy: 1.4655832307421803 Energy: 1.4225704918523587 Energy: 1.258130055545891 Energy: 1.4655832308652044 minimum gb energy = 1.2541670882169262 eV minimum distance = 2.21149146672792 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: 1.1502007193425199 Energy: 0.6938279860251895 Energy: 0.694065315938294 Energy: 0.8483251264648431 Energy: 0.6938279860251895 Energy: 0.6940653159363454 Energy: 1.150200719343819 Energy: 0.6938279860248941 Energy: 0.6940653159369949 Energy: 0.8483251264648431 Energy: 1.0322428722754733 Energy: 0.682116694625943 Energy: 0.9138039628617155 Energy: 0.9655212817694387 Energy: 0.6821166946246439 Energy: 1.0264831765432352 Energy: 1.0322428722767725 Energy: 0.6821166946249982 Energy: 0.9138039628597667 Energy: 0.9655212817700883 Energy: 0.8431753753419606 Energy: 0.7244196675968334 Energy: 0.9141542633776492 Energy: 0.9436381750303543 Energy: 0.7244196675984278 Energy: 0.8453548452165986 Energy: 0.8431753753432597 Energy: 0.72441966759518 Energy: 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1.096945839759022 Energy: 0.6947054651069688 Energy: 0.9113912256693736 Energy: 1.0969458397574277 Energy: 0.6947054651069688 Energy: 0.9149995564433979 Energy: 1.096945839759022 Energy: 0.6947054651060242 Energy: 0.9113912256706727 Energy: 1.0969458397583722 Energy: 0.6943293698955709 Energy: 0.7241940436136951 Energy: 0.792240488491198 Energy: 0.69432936989687 Energy: 0.7241940436133407 Energy: 0.7905327695397718 Energy: 0.6943293698952165 Energy: 0.724194043615939 Energy: 0.7922404884908436 Energy: 0.6943293698952165 Energy: 1.0192079110296113 Energy: 1.0105822459283271 Energy: 0.9590304311184721 Energy: 1.0192079110276626 Energy: 1.1285740503696715 Energy: 0.9248580056842024 Energy: 1.0192079110263637 Energy: 1.0105822459335236 Energy: 0.9590304311152834 Energy: 1.0192079110273673 Energy: 0.6941331558438699 Energy: 0.9090253344013647 Energy: 1.1168502275266852 Energy: 0.6941331558416259 Energy: 0.9482180400401705 Energy: 1.1168502275247363 Energy: 0.6941331558435746 Energy: 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1.1168558470229206 Energy: 0.7244661164826737 Energy: 0.8961837940397293 Energy: 1.1168558470216214 Energy: 0.7244661164817289 Energy: 0.8993087318310102 minimum gb energy = 0.6396575398174493 eV minimum distance = 2.3485137663948 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: 1.244547885941771 Energy: 1.358167777071021 Energy: 1.3584155493972252 Energy: 1.1951257182506787 Energy: 1.358167777069238 Energy: 1.3584155493954422 Energy: 1.2445478859435541 Energy: 1.358167777069238 Energy: 1.3584155493936592 Energy: 1.1951257182506787 Energy: 1.3781038169184119 Energy: 1.2076637139644315 Energy: 1.3155834663803934 Energy: 1.378103816913063 Energy: 1.2076637139662143 Energy: 1.3155834663821764 Energy: 1.378103816914846 Energy: 1.2076637139644315 Energy: 1.3155834663803934 Energy: 1.378103816914846 Energy: 1.2762956811265536 Energy: 1.1375201425588022 Energy: 1.236758531423418 Energy: 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1.7009501511990213 Energy: 1.6292090650840847 Energy: 1.6002236171732165 Energy: 1.6354028679545096 Energy: 1.6292090650840847 Energy: 1.600223617170551 Energy: 1.6354028679518442 Energy: 1.6292090650840847 Energy: 1.6002236171732165 Energy: 1.6354028679545096 Energy: 1.6292090650840847 Energy: 1.70607845593909 Energy: 1.575694518813247 Energy: 1.5752993455088937 Energy: 1.70607845593909 Energy: 1.575694518813247 Energy: 1.5752993455088937 Energy: 1.7060784559364246 Energy: 1.575694518813247 Energy: 1.5752993455088937 Energy: 1.7060784559364246 Energy: 1.634367436855178 Energy: 1.6611365562217257 Energy: 1.6143752435879961 Energy: 1.634367436855178 Energy: 1.6611365562190605 Energy: 1.6143752435853305 Energy: 1.634367436855178 Energy: 1.6611365562190605 Energy: 1.6143752435879961 Energy: 1.6343674368525125 Energy: 1.571168626030666 Energy: 1.663789798493297 Energy: 1.7085982526811059 Energy: 1.5711686260333315 Energy: 1.6637897984959626 Energy: 1.7085982526811059 Energy: 1.5711686260333315 Energy: 1.6637897984986276 Energy: 1.7085982526784407 Energy: 1.5711686260333315 Energy: 1.7864205233718813 Energy: 1.6538995122704159 Energy: 1.598633990133954 Energy: 1.7864205233692645 Energy: 1.6538995122704159 Energy: 1.5985127928324676 Energy: 1.7864205233718813 Energy: 1.6538995122677504 Energy: 1.5986339901366196 Energy: 1.7864205233718813 Energy: 1.680069412807189 Energy: 1.884034184891795 Energy: 1.6060573236251199 Energy: 1.6800694128098543 Energy: 1.884034184891795 Energy: 1.6060573236251199 Energy: 1.6800694128098543 Energy: 1.884034184891795 Energy: 1.6060573236224545 Energy: 1.680069412807189 minimum gb energy = 1.571168626030666 eV minimum distance = 2.20763550341253 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.4839504909829089 Energy: 1.4845717413090347 Energy: 1.4845151356909265 Energy: 1.4839504909814636 Energy: 1.4845717413085529 Energy: 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1.6139817795634877 Energy: 1.5800070479693935 Energy: 1.7122256132606406 Energy: 1.5790094185973425 Energy: 1.5794994888650684 Energy: 1.7122256132650082 Energy: 1.5594084630982865 Energy: 1.5591122204627477 Energy: 1.7122256132606406 Energy: 1.579009418599526 Energy: 1.579499488867252 Energy: 1.7122256132606406 Energy: 1.7816258941929382 Energy: 1.556877350352032 Energy: 1.8613002120056499 Energy: 1.7816258941885708 Energy: 1.556877350349848 Energy: 1.861300212003466 Energy: 1.7816258941929382 Energy: 1.5568773503542155 Energy: 1.861300212003466 Energy: 1.7816258941907543 Energy: 1.5822361383086776 Energy: 1.9743115698643539 Energy: 1.5818017495500922 Energy: 1.5822361383086776 Energy: 1.9743115698621705 Energy: 1.5818017495544598 Energy: 1.582236138306494 Energy: 1.9743115698643539 Energy: 1.581801749552276 Energy: 1.5822361383086776 Energy: 1.6141179385259388 Energy: 1.5443710153585821 Energy: 1.840125777696674 Energy: 1.6141179385041413 Energy: 1.5443646872517216 Energy: 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1.764203603019623 Energy: 1.5570536784323914 Energy: 1.6960983432456196 Energy: 1.764203603019623 Energy: 1.5570536784345752 Energy: 1.6960983432499868 Energy: 1.7642036030174395 Energy: 1.5570536784367588 minimum gb energy = 1.5389090672726942 eV minimum distance = 2.21275584165467 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 1.5306532158827997 Energy: 1.529311249615695 Energy: 1.529459390032534 Energy: 1.5306532158835953 Energy: 1.529311249615695 Energy: 1.5294593900333293 Energy: 1.530653215882004 Energy: 1.529311249615695 Energy: 1.529459390032534 Energy: 1.5306532158843908 Energy: 1.6871313836335597 Energy: 1.5010751740527242 Energy: 1.7185134106090227 Energy: 1.687131383632764 Energy: 1.501075174051133 Energy: 1.7185134106082272 Energy: 1.687131383632764 Energy: 1.5010751740527242 Energy: 1.7185134106090227 Energy: 1.6871313836319686 Energy: 1.6904517231877085 Energy: 1.4858307903617851 Energy: 1.8562232973171349 Energy: 1.6600143281758803 Energy: 1.4858307903609898 Energy: 1.8562154945771565 Energy: 1.6904517231861174 Energy: 1.4858307903609898 Energy: 1.856220940853131 Energy: 1.660014328178267 Energy: 1.6180659553027992 Energy: 1.7635945195761509 Energy: 1.6215277046517067 Energy: 1.6180659553027992 Energy: 1.763594519575355 Energy: 1.6215277046620489 Energy: 1.6180659553027992 Energy: 1.7635945195761509 Energy: 1.621527704676369 Energy: 1.6180659553035945 Energy: 1.6809270448152964 Energy: 1.5356442851540435 Energy: 1.8709164911781129 Energy: 1.680927044816092 Energy: 1.535644285153248 Energy: 1.870916496704008 Energy: 1.680927044816092 Energy: 1.5356442851540435 Energy: 1.8709164975755088 Energy: 1.680927044816092 Energy: 1.7009901707422868 Energy: 1.7244714520042388 Energy: 1.501649803486563 Energy: 1.7009901707422868 Energy: 1.7244714520066255 Energy: 1.5016498034873584 Energy: 1.7009901707422868 Energy: 1.7244714520042388 Energy: 1.501649803486563 Energy: 1.7009901707414914 Energy: 1.6227167223670753 Energy: 1.5613935424970284 Energy: 1.4857961098103887 Energy: 1.62271672236628 Energy: 1.5613935424970284 Energy: 1.4857961098087977 Energy: 1.6227167223670753 Energy: 1.5613935424970284 Energy: 1.4857961098095933 Energy: 1.6227167223670753 Energy: 1.6182176652950655 Energy: 1.7760168643900587 Energy: 1.616775796628559 Energy: 1.6182176652934743 Energy: 1.7760168643900587 Energy: 1.61677579663015 Energy: 1.618217665295861 Energy: 1.7760168643900587 Energy: 1.616775796628559 Energy: 1.61821766529427 Energy: 1.89898099553381 Energy: 1.7186544099886578 Energy: 1.5339607150156591 Energy: 1.8989809955330144 Energy: 1.7186544099886578 Energy: 1.5339607150156591 Energy: 1.89898099553381 Energy: 1.7186544099886578 Energy: 1.5339607150148633 Energy: 1.8989809955322188 Energy: 1.6191004515390868 Energy: 1.6817221123250843 Energy: 1.7318791077055573 Energy: 1.6191004515406777 Energy: 1.6817221123195154 Energy: 1.7318791077055573 Energy: 1.6191004515390868 Energy: 1.6817221123171286 Energy: 1.7318791077055573 Energy: 1.6191004515414735 Energy: 1.607164464740417 Energy: 1.5001899829710426 Energy: 1.5858665389018844 Energy: 1.6071644647412127 Energy: 1.5001899829694516 Energy: 1.5858665389018844 Energy: 1.6071644647412127 Energy: 1.5001899829710426 Energy: 1.585866538901089 Energy: 1.6071644647420082 Energy: 1.6808609369053045 Energy: 1.5068810336689455 Energy: 1.6876501014126921 Energy: 1.6808609369045089 Energy: 1.5068810336673544 Energy: 1.6876501014126921 Energy: 1.6808609369045089 Energy: 1.50688103366815 Energy: 1.6876501014126921 Energy: 1.6808609369061 Energy: 1.4988448224133935 Energy: 1.6295357588674344 Energy: 1.4991209181212581 Energy: 1.4988448224141888 Energy: 1.6295357588690258 Energy: 1.499120918122054 Energy: 1.4988448224125976 Energy: 1.6295357588690258 Energy: 1.499120918122054 Energy: 1.4988448224141888 Energy: 1.523544660057344 Energy: 1.5890954868740128 Energy: 1.6206113989551603 Energy: 1.5235446600581393 Energy: 1.5890954868732172 Energy: 1.6206113989551603 Energy: 1.523544660055753 Energy: 1.5890954868732172 Energy: 1.6206113989551603 Energy: 1.5235446600581393 minimum gb energy = 1.4857961098087977 eV minimum distance = 2.22841813941183 Angstroms sigma value = 33