Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 a1: a1=[-1, 1, 0] a2: a2=[0, 0, 1] a3: a3=[1, 1, 0] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.627988576889038 cohesive_energy=4.340362246007757 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: 1.0220021603368155 Energy: 3.1814925980265296 Energy: 1.0220021603365042 Energy: 3.1814925980265296 Energy: 1.0220021603368155 Energy: 3.181492598025319 Energy: 3.181492598028052 Energy: 2.497659183013943 Energy: 3.1814925980265296 Energy: 2.6325038669373435 Energy: 3.1814925980274644 Energy: 2.632537451831939 Energy: 1.0220021603368155 Energy: 3.1814925980271522 Energy: 1.0220021603368155 Energy: 3.1814925980256303 Energy: 1.0220021603368155 Energy: 3.1814925980259416 Energy: 3.181492598026841 Energy: 2.63254860155492 Energy: 3.1814925980265296 Energy: 2.6319526698033893 Energy: 3.1814925980259416 Energy: 2.6314347123433435 Energy: 1.0220021603368155 Energy: 3.1814925980262183 Energy: 1.0220021603368155 Energy: 3.1814925980256303 Energy: 1.0220021603368155 Energy: 3.1814925980250077 Energy: 3.1814925980259416 Energy: 2.6315456420472865 Energy: 3.1814925980256303 Energy: 2.6321719890554367 Energy: 3.1814925980259416 Energy: 2.6325369641036525 minimum gb energy = 1.0220021603365042 eV minimum distance = 2.18868590336604 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: 2.7888970975325775 Energy: -4.533666561517232 Energy: -3.5831751295160945 Energy: -4.533703841743736 Energy: -3.5025815145240573 Energy: -3.667220982901709 Energy: -3.2343304535277473 Energy: -4.726932875616902 Energy: -4.201851598018505 Energy: -4.614609646714751 Energy: -4.089533242985792 Energy: -5.184049395881944 Energy: 2.7720843288565256 Energy: -4.764426126162603 Energy: 2.7720807746735665 Energy: -4.410118867074102 Energy: 2.772071731746233 Energy: -4.998765503926697 Energy: 2.9316664352596034 Energy: 2.5655105416927397 Energy: 2.9316925947613734 Energy: 2.5655103319856996 Energy: 2.931576239569102 Energy: 2.565509945968699 Energy: 2.6552896207986354 Energy: -6.528141603949067 Energy: 2.6552895754104777 Energy: -5.555510538478728 Energy: 2.655288906092904 Energy: -6.130811767698505 Energy: 2.853283415546889 Energy: -5.087875150360844 Energy: 2.85328341540905 Energy: -4.001842198264396 Energy: 2.8532834151266258 Energy: -3.9490576051281048 Energy: -4.824737538532175 Energy: 2.80592202844088 Energy: -5.257782959774489 Energy: 2.805800323521432 Energy: -4.523068965468718 Energy: -6.502078111084759 Energy: -4.852867029578565 Energy: -4.5702688466487205 Energy: -4.527116382299749 Energy: -6.46634571247534 Energy: -4.982682365619793 Energy: -6.832385564680004 Energy: 2.8592263347520297 Energy: 2.799214507814556 Energy: 2.859226106872529 Energy: 2.7992139027408696 Energy: 2.8592252230539916 Energy: 2.7992009162670684 Energy: 2.342155589827913 Energy: -5.245070664540871 Energy: 2.3421555728293706 Energy: -5.377719693751145 Energy: 2.3421554542447787 Energy: -5.1534390318130425 Energy: -4.182270992670718 Energy: 2.5169591795696538 Energy: -4.677282301198665 Energy: -2.4005669669731344 Energy: -5.396097070322683 Energy: -3.7351953853759325 Energy: 2.2307766611195943 Energy: -3.695788386454073 Energy: 2.2307766610581354 Energy: -2.675723712823907 Energy: 2.23077666069933 Energy: -2.7636184429204467 Energy: -5.876276006356886 Energy: 2.2238094383332245 Energy: -5.71566432960064 Energy: 2.2238094383324754 Energy: -5.717209549132242 Energy: 2.2238094383339746 Energy: -4.876915074610597 Energy: -4.806462893053096 Energy: -4.824950288348104 Energy: -4.515314199114962 Energy: -5.191537551096668 Energy: -4.502741712722311 Energy: -7.205635878132009 Energy: 2.3729619039126795 Energy: -6.26995636076937 Energy: 2.3729613691504072 Energy: -6.722689463231768 Energy: 2.372959824927188 Energy: 3.06800885673671 Energy: -5.077264155406157 Energy: 3.068002910521413 Energy: -4.831470793674288 Energy: 3.0679481480522686 Energy: -5.138388373969821 Energy: 2.8121078820864835 Energy: -4.282464535761479 Energy: 2.8115629866387852 Energy: -4.36757448597676 Energy: -5.568916464890885 Energy: -4.281976213971956 Energy: -5.001875378751619 Energy: -4.515031214277715 Energy: -5.327037108339741 Energy: -4.836298475746707 Energy: -5.1132837317459074 Energy: -4.9111243681427 Energy: -4.729671530881732 Energy: -3.5371872234411033 Energy: -5.282639805188183 Energy: -3.3703401267109405 Energy: -4.313118550639762 Energy: -4.6163558585694355 Energy: -7.05597301343587 Energy: -4.317305826834794 Energy: -6.83269263799231 Energy: -4.365852695916874 Energy: -7.474832973068433 Energy: -4.395336350785337 Energy: 2.378187715429402 Energy: -6.489254241892354 Energy: -4.857341619695315 Energy: -6.138290040005418 Energy: -4.915929131367603 Energy: -6.527160385165658 Energy: 2.8631155060088602 Energy: 2.793670349145608 Energy: 2.863100919705777 Energy: 2.7936703052400933 Energy: 2.8630799240347375 Energy: 2.7936702325006473 Energy: 2.1824423065112595 Energy: 3.0534466761097154 Energy: 2.182442306508262 Energy: 3.0534464012912785 Energy: 2.1824423065105103 Energy: 3.0534457053595823 minimum gb energy = -7.474832973068433 eV minimum distance = 2.22361282995505 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: 2.8774175623720994 Energy: 2.831240560188649 Energy: 2.803376257863576 Energy: 2.831194942243175 Energy: 2.8774176442711137 Energy: 2.831407881113886 Energy: -4.045707004483704 Energy: 2.5179133752162492 Energy: -3.28956253541138 Energy: 2.517913366767061 Energy: -4.269393019402814 Energy: 2.517909538824835 Energy: 2.282356467274765 Energy: -4.126075358566246 Energy: 2.282356467276044 Energy: -4.004297594479958 Energy: 2.2823564672696492 Energy: -4.672179551454626 Energy: -4.221329448195049 Energy: 2.8579764657460816 Energy: -2.533393416032095 Energy: 2.8579764608222202 Energy: -2.7662270254078565 Energy: 2.8579764530420695 Energy: 2.5526597860288307 Energy: 2.532299540090253 Energy: 2.5526597222774803 Energy: 2.5322992054076945 Energy: 2.5526593466641914 Energy: 2.532298775266929 Energy: 2.3959397808920238 Energy: -4.513774824535357 Energy: 2.395938525674664 Energy: -4.826048252017762 Energy: 2.395894187705532 Energy: -4.693431720334247 Energy: 2.9374287330143334 Energy: 2.814631635025986 Energy: -4.124891741056615 Energy: 2.814629269343781 Energy: -3.982749127932557 Energy: 2.8146413349550685 Energy: 2.175733845702642 Energy: -4.316104232478147 Energy: 2.1757338457090367 Energy: -3.7343071362033617 Energy: 2.175733845700084 Energy: -3.116562420670098 Energy: -4.664745650171314 Energy: 2.277497095578898 Energy: -4.311188044464883 Energy: 2.2774970955797507 Energy: -3.5012376891933714 Energy: 2.277497095583587 Energy: 2.2223881700117705 Energy: -3.7072482157384243 Energy: 2.222410803492362 Energy: -4.13617611725777 Energy: 2.222387557566863 Energy: -4.07159905843381 Energy: 2.830978035001687 Energy: 2.2321864886660365 Energy: 2.830978008523738 Energy: 2.2321864886630522 Energy: 2.8309779530536865 Energy: 2.2321864886630522 Energy: 2.2795077736356215 Energy: 2.2859534086495237 Energy: 2.2794143290383078 Energy: 2.285953408651229 Energy: 2.2795077736373264 Energy: 2.2859534086533606 Energy: -4.971222731559492 Energy: 2.221968928085789 Energy: -4.437734283650102 Energy: 2.2219689280849364 Energy: -4.55530213916461 Energy: 2.2219689280836574 Energy: 2.812014160501603 Energy: 2.9675639339685276 Energy: 2.81201416006568 Energy: 2.9675639339685276 Energy: 2.812014158708032 Energy: 2.9675639339714732 Energy: -3.121787219715533 Energy: 2.4471922405715114 Energy: -5.3065072650450915 Energy: 2.4471975164415856 Energy: -2.7425541297981058 Energy: 2.4471921109553114 Energy: 2.266441097180136 Energy: 2.491253525520286 Energy: 2.26644028624186 Energy: 2.491252409341546 Energy: 2.266433523668523 Energy: 2.491250811612064 Energy: 2.9061995479658846 Energy: 2.8599865028980243 Energy: 2.9061861008899466 Energy: 2.8599863609361855 Energy: 2.9056999779971973 Energy: 2.859997360100629 Energy: -4.285754210423554 Energy: -5.118973846280459 Energy: -4.343638555137811 Energy: -4.2405477353514875 Energy: -4.174117814824535 Energy: -3.90941967221648 Energy: 2.4961784997087837 Energy: -4.30725902359712 Energy: 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-3.725175824553277 Energy: 2.289132734370901 Energy: -3.974324261001985 Energy: -4.4282032610582025 Energy: 2.8441963285818277 Energy: -4.42881869713579 Energy: 2.844194227656752 Energy: -3.981734485747725 Energy: 2.8441923974766237 Energy: 2.8880611341139097 Energy: 2.838243400314375 Energy: -4.4586869523913935 Energy: 2.8382433899979413 Energy: 2.8880538033539906 Energy: 2.838243374936194 Energy: 2.280979181381865 Energy: 2.3968604768711064 Energy: 2.2809791810205082 Energy: 2.3968598326711303 Energy: 2.280979182038075 Energy: 2.396858962555131 Energy: 2.8127844845389043 Energy: 2.5126008433140474 Energy: 2.8127841099043884 Energy: 2.5126008428065427 Energy: 2.8127611227387823 Energy: 2.5126008421950563 Energy: 2.2295805987821384 Energy: 2.871515864332533 Energy: 2.229580661175415 Energy: 2.8717363957335906 Energy: 2.229580695882227 Energy: 2.8718304556022587 Energy: -4.819847645295083 Energy: -4.081362004722229 Energy: -3.8667648783100175 Energy: -4.5727938895403355 Energy: -4.330082223378992 Energy: -4.262294363511907 Energy: 2.223140707443948 Energy: 2.8180906278434787 Energy: 2.223140707442243 Energy: 2.8180963749175927 Energy: 2.2231407074413903 Energy: 2.8180992201115673 Energy: -3.4274921058940464 Energy: 2.8106228170258705 Energy: -3.7312993396258496 Energy: 2.8106228170139333 Energy: -3.8729054693508944 Energy: 2.810622816991339 Energy: 2.520291280059122 Energy: -4.400239617288748 Energy: 2.5202911235750523 Energy: -2.7450728278621583 Energy: 2.5202908085193036 Energy: -2.629164547977983 Energy: -4.122145708153515 Energy: 2.266595028076181 Energy: -4.364638748621561 Energy: 2.266598953405714 Energy: -4.65005245512562 Energy: 2.266598519209522 Energy: 2.8572614554362534 Energy: 2.907324698348993 Energy: 2.85726149073839 Energy: 2.907322679403853 Energy: 2.857261452376692 Energy: 2.9073163353973843 Energy: 2.2669028750284776 Energy: -4.055769267844994 Energy: 2.2670771691325555 Energy: -3.8643740343129314 Energy: 2.2669692372927166 Energy: -4.409825409507607 Energy: -4.070619809841816 Energy: 2.4296429663232995 Energy: -2.5715066253632366 Energy: 2.4296413708859403 Energy: -4.779829564250149 Energy: 2.4296351668133847 Energy: 2.811366258125541 Energy: 2.9663611949333304 Energy: 2.8113662577296914 Energy: 2.928812905973571 Energy: 2.8113662563447592 Energy: 2.925936343459423 Energy: 2.9030477499996064 Energy: 2.1900356465055184 Energy: 2.903047673584782 Energy: 2.190035646499976 Energy: 2.9030474767000047 Energy: 2.190035646500829 Energy: 2.277319206881053 Energy: 2.250475784003634 Energy: 2.2773192068793477 Energy: 2.250475784011734 Energy: 2.2773192068755495 Energy: 2.250475784010455 minimum gb energy = -5.3065072650450915 eV minimum distance = 2.25450223436563 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: 2.4777819337627602 Energy: 2.524248222383085 Energy: 2.477781933789429 Energy: 2.52293331383696 Energy: 2.477781933836797 Energy: 2.5219345699008517 Energy: 2.8405335344477267 Energy: 2.3125299690743417 Energy: -1.6860229862518195 Energy: 2.3125299690792804 Energy: -1.686808008454247 Energy: 2.312529969080268 Energy: 2.4870034539521 Energy: 2.607922845135267 Energy: 2.4870034539372843 Energy: 2.6079226279259844 Energy: 2.487003453938272 Energy: 2.6079224169111113 Energy: -3.2792110201385114 Energy: 2.133471087758547 Energy: -3.2761925297771812 Energy: 2.13347108776151 Energy: -3.2968149002174587 Energy: 2.1334710877605225 Energy: -2.7617913841892165 Energy: -2.669752371791887 Energy: -2.8042267417265494 Energy: -3.465234789507289 Energy: -3.1739303828840724 Energy: -2.6662348111591485 Energy: 2.370896475061498 Energy: -1.1970516547946672 Energy: 2.3709242601430973 Energy: -1.1867858930829809 Energy: 2.3706511381556825 Energy: -1.164456631614031 Energy: 2.4212002172554765 Energy: 2.4942616753138154 Energy: 2.4211994921453934 Energy: 2.494261675310852 Energy: 2.4211982592568573 Energy: 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2.4844081041964547 Energy: -2.930602263596798 Energy: -1.046588599876665 Energy: -2.9627793934003708 Energy: -2.7315778977004657 Energy: -2.9391951992640655 Energy: -3.326971656288538 Energy: -3.1824456432378123 Energy: -3.307909893837958 Energy: -0.7480618546761902 Energy: -3.1717875157404545 Energy: -0.8206878914728765 Energy: -2.6782451192994916 Energy: -1.1824321337331498 Energy: -2.436375819116009 Energy: -1.2210037227342738 Energy: -3.293793561256971 Energy: -1.180479443820121 Energy: 2.4684399232828205 Energy: -2.175432234266485 Energy: 2.4684399022746 Energy: -2.2172300523153625 Energy: 2.468439915544186 Energy: -2.132079607373086 Energy: 2.57234161336316 Energy: 2.486884577742725 Energy: -3.496843698700065 Energy: 2.4868845777397617 Energy: -3.3126459378049793 Energy: 2.4868845777358106 minimum gb energy = -3.556565709203531 eV minimum distance = 2.18093976327252 Angstroms sigma value = 19 ======================================== theta = 31.586338096527925 ======================================== Energy: 2.0726752141081826 Energy: 2.0177592907753317 Energy: 2.0726752141315927 Energy: 2.017759291842965 Energy: 2.0726752141327642 Energy: 2.0177593315247977 Energy: 2.512473471471889 Energy: 2.475809270857702 Energy: 2.512478520136423 Energy: 2.4758092410938235 Energy: 2.512481005088468 Energy: 2.475809205756349 Energy: 2.0086169886415357 Energy: 2.4768050659434526 Energy: 2.008616988645637 Energy: 2.4768088535270514 Energy: 2.0086169886491523 Energy: 2.476796930443954 Energy: 2.2776213640191383 Energy: 2.0079848606430164 Energy: 2.2776188514226896 Energy: 2.007984845180681 Energy: 2.2775275014726115 Energy: 2.0079848204809245 Energy: 2.065081263429228 Energy: 2.039961444685621 Energy: 2.06508126357448 Energy: 2.0399612719817397 Energy: 2.065081263962752 Energy: 2.039965997836984 Energy: 2.0660788079787826 Energy: 2.038442077058031 Energy: 2.0660788082107233 Energy: 2.0384420939768577 Energy: 2.0660788078224246 Energy: 2.0384419729922647 Energy: 2.287675385787018 Energy: 2.008223450750789 Energy: 2.2876753617730414 Energy: 2.0082234507466876 Energy: 2.2876753144373674 Energy: 2.0082234507484453 Energy: 2.0085667817671595 Energy: 2.481728762622763 Energy: 2.008566781330843 Energy: 2.4817287626174904 Energy: 2.008566781904795 Energy: 2.4817287626186624 Energy: 2.5123427236452374 Energy: 2.512168229084316 Energy: 2.5123426564812172 Energy: 2.5121682306995345 Energy: 2.5123492010281243 Energy: 2.5121682291616287 Energy: 2.0726752140964644 Energy: 2.017759379721972 Energy: 2.0726752141198745 Energy: 2.017775252935649 Energy: 2.0726752141122575 Energy: 2.017759380722865 Energy: 2.5124832378054744 Energy: 2.4758092686855226 Energy: 2.5124828371692525 Energy: 2.4758092415477173 Energy: 2.5124748699062884 Energy: 2.475809203577725 Energy: 2.0086169886427077 Energy: 2.476793997273452 Energy: 2.008616988645051 Energy: 2.476808940511801 Energy: 2.0086169886491523 Energy: 2.4767924219659196 Energy: 2.27762139870889 Energy: 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Energy: 2.0177752486252736 Energy: 2.0726752140853324 Energy: 2.0177752594820415 Energy: 2.512474938582461 Energy: 2.475809270194745 Energy: 2.5124756090044773 Energy: 2.47580924290993 Energy: 2.5124789171837913 Energy: 2.475809202607885 Energy: 2.008616988644465 Energy: 2.476805070494531 Energy: 2.0086169886462226 Energy: 2.476584773722271 Energy: 2.008616988645051 Energy: 2.476808002552897 Energy: 2.277621445275052 Energy: 2.0079848795149724 Energy: 2.2776190599068062 Energy: 2.0079845468029345 Energy: 2.277527163371432 Energy: 2.0079848646371348 Energy: 2.0650812639510603 Energy: 2.039966019149359 Energy: 2.0650812638017073 Energy: 2.0399660471182237 Energy: 2.065081263566278 Energy: 2.039961317643657 Energy: 2.0660788078329713 Energy: 2.038442048197838 Energy: 2.0660788081263783 Energy: 2.038441555323017 Energy: 2.0660788078540637 Energy: 2.0384414036638563 Energy: 2.287675385376482 Energy: 2.0082234507484453 Energy: 2.2876753632682028 Energy: 2.008223450750203 Energy: 2.287675315540129 Energy: 2.0082234507496173 Energy: 2.008566781570374 Energy: 2.4817287626297944 Energy: 2.008566781507122 Energy: 2.481728762622178 Energy: 2.0085667815211843 Energy: 2.4817287626169042 Energy: 2.512342711311445 Energy: 2.512168238434205 Energy: 2.512346792589989 Energy: 2.5121682285584086 Energy: 2.5123490772968413 Energy: 2.512168229507156 Energy: 2.072675214115773 Energy: 2.0177752452531257 Energy: 2.0726752141064253 Energy: 2.0177593273871857 Energy: 2.0726752141105265 Energy: 2.0177593683656627 Energy: 2.5124796091442363 Energy: 2.475809269718614 Energy: 2.5124733106836206 Energy: 2.4758092404349683 Energy: 2.5124906883781573 Energy: 2.475809201190623 Energy: 2.0086169886491523 Energy: 2.4767939982438514 Energy: 2.0086169886468084 Energy: 2.4768019496913354 Energy: 2.0086169886479808 Energy: 2.476802514464565 minimum gb energy = 2.0079845468029345 eV minimum distance = 2.17662228587163 Angstroms sigma value = 27 ======================================== theta = 38.94244126898138 ======================================== Energy: 2.1881901979937437 Energy: 2.1850715915023087 Energy: 2.1892804001411728 Energy: 2.1850715915008734 Energy: 2.186947904608645 Energy: 2.1850715915037444 Energy: -0.9231918194648209 Energy: 2.196275562009135 Energy: -0.9181584070666479 Energy: 2.1959066838618764 Energy: -0.9114053664237671 Energy: -0.8077594513853319 Energy: 2.193413630632771 Energy: 2.243838352743221 Energy: 2.1934136306299004 Energy: 2.243803239923182 Energy: 2.1934136306284655 Energy: 2.2437986237237584 Energy: 2.3776414003766346 Energy: 2.1547718812862064 Energy: 2.3776414002561452 Energy: 2.154770354319631 Energy: 2.3776413999534527 Energy: 2.154682134435881 Energy: -0.8334123822552484 Energy: 2.1377743740237474 Energy: -0.7775461760237882 Energy: 2.137774374165765 Energy: -0.8051428225937824 Energy: 2.1377743722148024 Energy: 2.443844436375405 Energy: -1.377031683508589 Energy: 2.4438441769126737 Energy: -1.3770891952356241 Energy: 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-1.0632192478091038 minimum gb energy = -1.3789338401584068 eV minimum distance = 2.20450519002392 Angstroms sigma value = 9 ======================================== theta = 44.00342734889962 ======================================== Energy: -4.886161952388482 Energy: -5.058639326593888 Energy: -4.083409499563067 Energy: -5.086613287711424 Energy: -4.0575194012127564 Energy: -5.657713097062621 Energy: -5.154404124340344 Energy: 2.5739840628314794 Energy: -5.021090000187796 Energy: 2.4263267758277074 Energy: -4.941172497295508 Energy: 2.426326775822062 Energy: 2.2317664553425947 Energy: -4.398242587719664 Energy: 2.2317664567404445 Energy: -5.161062179567463 Energy: 2.231766467032864 Energy: -4.832307482323634 Energy: 2.2536919123087866 Energy: 2.231289526556613 Energy: 2.2536916290015494 Energy: 2.2312895329416444 Energy: 2.2536907792756704 Energy: 2.2312895328155005 Energy: 2.368453739318735 Energy: -5.5571646467613 Energy: 2.3684523434008202 Energy: -5.5294664665051325 Energy: 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-5.681586910294011 Energy: -5.984219479391783 Energy: -5.703073212563594 Energy: -5.499498506907939 Energy: -5.772649808500964 Energy: 2.2321209756108233 Energy: 2.3898286430542415 Energy: -4.48015118154906 Energy: 2.389828652303525 Energy: -5.792848398592866 Energy: 2.3898342401998924 Energy: -4.118940513109418 Energy: -5.385621838179153 Energy: -4.323835697870786 Energy: -5.381968538402386 Energy: -4.904538680620071 Energy: -5.930546158098668 Energy: -5.650799106817471 Energy: -4.902761098284549 Energy: -5.710553101468485 Energy: -5.2288575399406145 Energy: -5.853287023746995 Energy: -5.38904783937195 Energy: 2.370021604030642 Energy: -4.236054275503636 Energy: 2.370021603407913 Energy: -5.71851960521685 Energy: 2.370021550185555 Energy: -4.3734356352924975 Energy: -5.396158102511996 Energy: 2.2350409097965698 Energy: -5.472994598972858 Energy: 2.2350409102327036 Energy: -5.132784994430743 Energy: 2.235040910223026 Energy: -5.417813448412814 Energy: -5.703126731295372 Energy: -5.399470854895352 Energy: -5.629309366889873 Energy: -5.554385314212971 Energy: -5.778534711463334 Energy: -4.193261008609278 Energy: -4.747365254267047 Energy: -3.7901811875211093 Energy: -4.952962631470082 Energy: -5.181771436217746 Energy: -4.491983217249565 Energy: 2.2126005534044193 Energy: -5.320364971463501 Energy: 2.2126005534080484 Energy: -6.095430306649822 Energy: 2.2126005533834503 Energy: -5.632873605914402 Energy: -5.407212201641705 Energy: -5.414272775264012 Energy: -4.434289782484203 Energy: -4.6918122095354216 Energy: -3.981974182972546 Energy: -5.549903444165781 Energy: -5.70460726457967 Energy: -5.334364859623088 Energy: -5.302134756865208 Energy: -4.461822522997713 Energy: -6.124344265011869 Energy: -4.5586608508841815 Energy: 2.3702593175755853 Energy: -4.619330569330394 Energy: 2.3702309198962874 Energy: -5.893733045743567 Energy: 2.370222325625252 Energy: -5.435080228352038 Energy: 2.253717746753392 Energy: 2.2311041202814437 Energy: 2.2537171729186802 Energy: 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2.253690795639576 Energy: 2.231289535218617 Energy: 2.3684474728575964 Energy: -5.481351491215852 Energy: 2.368446364677872 Energy: -5.710899437839497 Energy: 2.3684523295927895 Energy: -5.973916243574735 minimum gb energy = -6.136418567478025 eV minimum distance = 2.12181501212342 Angstroms sigma value = 57 ======================================== theta = 50.47880364135782 ======================================== Energy: 2.274128394068496 Energy: 2.1203324845988307 Energy: 2.0273959953546514 Energy: 2.1203325074243753 Energy: 2.2741283940841015 Energy: 2.120332241199445 Energy: 2.1015043481591116 Energy: -2.7104269581304274 Energy: 2.1015043481554394 Energy: -2.6977183850031303 Energy: 2.1015043481545215 Energy: -2.595358339748496 Energy: -2.9757262115625864 Energy: 2.0897969295726693 Energy: -2.97529576872812 Energy: 2.08979903385357 Energy: -2.984125662719686 Energy: 2.089756481921452 Energy: 2.167051564761948 Energy: -3.1437205844417933 Energy: 2.167051562593807 Energy: -3.5101906701192176 Energy: 2.167051561771705 Energy: -3.009374933405964 Energy: 1.8739423144836556 Energy: 2.0862132313508313 Energy: 1.8740087841856914 Energy: 2.0862132313489954 Energy: 1.8740096831242095 Energy: 2.086213231347159 Energy: -2.8689349842232486 Energy: -3.4899558092714584 Energy: -2.914576296789297 Energy: -2.9555153762419804 Energy: -2.9372208392274066 Energy: -3.452713518983227 Energy: -2.66219489611164 Energy: 1.9837526538480859 Energy: -3.3871776948977437 Energy: 1.9837404319399214 Energy: -2.6173403818352923 Energy: 1.9837378820622324 Energy: 2.0812664326199974 Energy: 1.896374941606333 Energy: 2.0812663954873 Energy: 1.8963749419898663 Energy: 2.0812664224848985 Energy: 1.8963749426101042 Energy: 2.1803472351156943 Energy: -0.3623316871000411 Energy: 2.180338531872195 Energy: -0.3718892859711338 Energy: 2.180346859960898 Energy: -0.3831921354209286 Energy: -1.0857724967888585 Energy: 2.247848053365257 Energy: -1.1893442175800937 Energy: 2.2478480402757146 Energy: -3.8500347484291897 Energy: 2.247848049231757 Energy: 1.8771617547535582 Energy: 2.410302668742115 Energy: 1.8771617550315696 Energy: 2.4103026687301825 Energy: 1.8771617551022097 Energy: 2.410302668798986 Energy: 2.274128394066661 Energy: 2.1203327417052846 Energy: 2.0273959953537335 Energy: 2.1203323804731897 Energy: 2.274128394071251 Energy: 2.120332974481434 Energy: 2.1015043481554394 Energy: -2.669678844478162 Energy: 2.101504348158193 Energy: -2.6878839563685077 Energy: 2.101504348158193 Energy: -2.5867612342180974 Energy: -2.863411307664429 Energy: 2.089787020274755 Energy: -3.0418409997925075 Energy: 2.0898207947374505 Energy: -2.9629511011457317 Energy: 2.089757779986363 Energy: 2.1669807634868232 Energy: -3.1412724528579274 Energy: 2.166888458639766 Energy: -3.037921968144908 Energy: 2.16692289572407 Energy: -3.2798689687659284 Energy: 1.8740093791711288 Energy: 2.0862132313489954 Energy: 1.8739394178883542 Energy: 2.086213231348077 Energy: 1.8740223292835936 Energy: 2.086213231347159 Energy: -2.503678465493159 Energy: -2.9372071204380483 Energy: -3.025974807465943 Energy: -2.8444334311243566 Energy: -2.7153072007183936 Energy: -3.4984116249983366 Energy: -2.640745713446818 Energy: 1.9837439823109433 Energy: -3.0371365398108767 Energy: 1.9837516663122368 Energy: -2.8501575823578102 Energy: 1.9837391369607196 Energy: 2.081287014680135 Energy: 1.8963749436111634 Energy: 2.081275001688554 Energy: 1.8963749432707317 Energy: 2.0812873493559962 Energy: 1.896374943450565 minimum gb energy = -3.8500347484291897 eV minimum distance = 2.38301254214228 Angstroms sigma value = 11 ======================================== theta = 55.8767054592047 ======================================== Energy: -4.5505199050294936 Energy: 2.483181057623894