Model name: model_name=EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 a1: a1=[1, 0, 0] a2: a2=[0, 1, 0] a3: a3=[0, 0, 1] Species: species=Fe Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=2.8169555217027673 cohesive_energy=3.976967959450982 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=90.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[2.9782701231762597e-19, 3.64914954513108e-19, 4.0801831249761e-19, 4.432037135568839e-19, 4.7581441676532e-19, 5.04294708611304e-19, 5.2637110045119e-19, 5.440687435503539e-19, 5.595185328320159e-19, 5.73253993115298e-19, 5.85614785846608e-19, 5.96455112952252e-19, 6.057124895435039e-19, 6.1355834852020195e-19, 6.20189757608328e-19, 6.25686825639582e-19, 6.300287243177219e-19, 6.3317219487363e-19, 6.351556895465219e-19, 6.36157049942772e-19, 6.365704115143439e-19, 6.36823555422516e-19, 6.370350427382039e-19, 6.371311733362439e-19, 6.36988579615818e-19, 6.36487098329376e-19, 6.355770620012639e-19, 6.34369020819228e-19, 6.332314754090879e-19, 6.328004898945419e-19, 6.33350036480004e-19, 6.3334843430337e-19, 6.261514568634419e-19, 5.93008831012518e-19, 4.89348002792718e-19, 2.18113918246224e-19, -4.22042164575012e-19, -1.8377927297960397e-18, -4.83951871889406e-18, -1.103550426319788e-17, -2.36314644808464e-17, -4.90878081478188e-17, -1.0060515694343519e-16, -2.05820416933542e-16, -4.2461686242585e-16, -8.9184361243293e-16, -1.926617402385e-15, -4.33170883474776e-15] 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: 0.012629314636192537 Energy: -1.3881274574845437 Energy: 1.0096890703210668 Energy: 0.2091959801652536 Energy: -1.3690301544396073 Energy: -0.6236357862880109 Energy: 0.20125687159536698 Energy: -0.6236357862890438 Energy: 1.0096897630437305 Energy: 0.20125687242823015 Energy: 0.7030322854285485 Energy: 0.20125687402328649 Energy: 0.20919598654048624 Energy: -0.6236357862880109 Energy: 0.20125687448162374 Energy: -0.6236357862880109 minimum gb energy = -1.3881274574845437 eV minimum distance = 2.41832692104695 Angstroms sigma value = 1 ======================================== theta = 14.250032697803595 ======================================== Energy: -1.1604586479309376 Energy: -1.1019750487803919 Energy: -1.438353351402592 Energy: -1.4892262293127556 Energy: -1.3280938761352892 Energy: -1.4136977037345348 Energy: -1.2596537716659448 Energy: -1.4102443744765105 Energy: -1.358990252248037 Energy: -1.2701756424760884 Energy: -1.2210784034059008 Energy: -1.2701756424660666 Energy: -1.3862653227806694 Energy: -1.3021092576220639 Energy: -1.2575281740365902 Energy: -1.3021092576433602 Energy: -1.3779277458650447 Energy: -1.3409119180244569 Energy: -1.231090931837513 Energy: -1.3409119153899085 Energy: -1.3652917568409015 Energy: -1.3156122087188062 Energy: -1.4071326443745722 Energy: -1.3156122091282212 Energy: -1.276062770601944 Energy: -1.3022987113852542 Energy: -1.3784629896082512 Energy: -1.3022990086212645 Energy: -1.4443713805074025 Energy: -1.435041503284344 Energy: -1.3552029397798402 Energy: -1.4344734125920469 Energy: -1.3589293123059163 Energy: -1.3238655923095637 Energy: -1.2090301573605746 Energy: -1.323865584080266 Energy: -1.3384941824330316 Energy: -1.3773867072840713 Energy: -1.3853300544101648 Energy: -1.405529154907794 Energy: -1.3238838702057945 Energy: -1.4370213023421416 Energy: -1.4722778957471876 Energy: -1.4370212047364161 Energy: -1.0892570523361842 Energy: -1.4136978465838035 Energy: -1.4555760457359266 Energy: -1.4136978445477753 Energy: -1.3052279170654053 Energy: -1.3488191795744302 Energy: -1.3020195666033076 Energy: -1.3488188581614124 Energy: -1.2931303631022033 Energy: -1.2510412639475388 Energy: -1.357893943547019 Energy: -1.2510412642230253 Energy: -1.420449860782314 Energy: -1.3937198595466818 Energy: -1.3781694254881298 Energy: -1.3936918121431756 Energy: -1.3628985654760055 Energy: -1.4054482876493213 Energy: -1.3425209441110357 Energy: -1.4054482547234175 Energy: -1.341068636030937 Energy: -1.4013007887554938 Energy: -1.3819015910346026 Energy: -1.4755738904094202 Energy: -1.4241273215718164 Energy: -1.291709072820122 Energy: -1.4020985311352918 Energy: -1.291709468276663 Energy: -1.242543571660532 Energy: -1.3306013479401004 Energy: -1.2563990294204714 Energy: -1.3306013475218594 Energy: -1.2866431399321556 Energy: -1.2261912120292575 Energy: -1.3523830544411701 Energy: -1.2261912121006062 Energy: -1.2107681981323786 Energy: -1.2428944288683608 Energy: -1.4806375528681512 Energy: -1.2428944285076886 Energy: -1.2524453540506564 Energy: -1.448984761336296 Energy: -1.3971428068381628 Energy: -1.4489847613438125 Energy: -1.3060381694089502 Energy: -1.387131909211615 Energy: -1.3913421931100738 Energy: -1.387131909150231 Energy: -1.321793486158686 Energy: -1.3009287399347176 Energy: -1.368129402126857 Energy: -1.3009287417165556 Energy: -1.2768901630739813 Energy: -1.2830512822994231 Energy: -1.3282495862517916 Energy: -1.2830512823182139 Energy: -1.321867581132179 Energy: -1.354565371881038 Energy: -1.3633329891158552 Energy: -1.3542424533741932 Energy: -1.2998019271351393 Energy: -1.3418968266698763 Energy: -1.3390456606228374 Energy: -1.3418968215948388 Energy: -1.493441725490139 Energy: -1.3626188273564424 Energy: -1.4348969864454642 Energy: -1.362618827018376 Energy: -1.4640085754509762 Energy: -1.2535749787345294 Energy: -1.3149239557374404 Energy: -1.253575101051893 Energy: -1.2883701444526379 Energy: -1.251259809155555 Energy: -1.3347158208771661 Energy: -1.2512598066173533 Energy: -1.319030361869607 Energy: -1.3563304407641914 Energy: -1.3498777799119646 Energy: -1.3563304416532314 Energy: -1.411845460548199 Energy: -1.3416774124043853 Energy: -1.3512522401405405 Energy: -1.341677412395616 Energy: -1.268011672877782 Energy: -1.2282852095710328 Energy: -1.3053744427405856 Energy: -1.228285209561011 minimum gb energy = -1.493441725490139 eV minimum distance = 2.30866028428286 Angstroms sigma value = 1 ======================================== theta = 16.26020470831196 ======================================== Energy: -1.2002510792201788 Energy: -1.0550052213357666 Energy: -0.9870388792997355 Energy: -0.9688266525041822 Energy: -1.362106156772159 Energy: -1.0707873372619126 Energy: -0.9388732242976932 Energy: -1.070787340669848 Energy: -1.1826311267029728 Energy: -1.0094738912462888 Energy: -0.903509569008834 Energy: -1.0094738920872193 Energy: -1.1409391344076787 Energy: -0.9788583589534038 Energy: -0.8858417815642551 Energy: -0.9788583590704621 Energy: -1.1500426336297378 Energy: -1.0194238302586403 Energy: -0.9606900624715676 Energy: -1.0194244739676515 Energy: -1.101054549774321 Energy: -1.0009071513831842 Energy: -0.9696157825314452 Energy: -1.0010741029608168 Energy: -1.0754881652155928 Energy: -1.0785069837397727 Energy: -1.0132091019049392 Energy: -1.0785069866394166 Energy: -1.0915042099912895 Energy: -1.0118712683341808 Energy: -0.848748356187116 Energy: -1.0118712677002935 Energy: -1.1359985989431551 Energy: -1.1593514078995546 Energy: -0.6969222237466451 Energy: -1.1593689427841265 Energy: -1.0287756009655882 Energy: -0.9390235323310916 Energy: -1.040788638079068 Energy: -0.9390236686862609 Energy: -1.0605030991365916 Energy: -1.1508674476069545 Energy: -1.2550261350623557 Energy: -1.113046045557353 Energy: -0.883388985534523 Energy: -1.01151020178392 Energy: -1.181955348721445 Energy: -1.0115091367683684 Energy: -0.8896041024775856 Energy: -0.9681195891849688 Energy: -1.016342587244494 Energy: -0.9681195892877437 Energy: -0.8625126116249242 Energy: -1.0459345206427166 Energy: -1.0346050636103734 Energy: -1.0456981587220988 Energy: -1.0296870812158747 Energy: -1.0682096825539047 Energy: -1.2357693294867291 Energy: -1.068208736971001 Energy: -1.0199466842632317 Energy: -1.061248125591834 Energy: -1.2023419409405551 Energy: -1.0612480829108046 Energy: -0.964776673017682 Energy: -1.0436791636090632 Energy: -1.1100894542552562 Energy: -1.042886046272717 Energy: -0.8498122862675949 Energy: -0.9209581871510547 Energy: -1.0846158195840725 Energy: -0.9209581690235731 Energy: -1.0017943489002819 Energy: -0.962635225155752 Energy: -1.260395137424491 Energy: -0.9626352251686068 Energy: -0.7919823368285819 Energy: -0.9876198849899365 Energy: -1.2003504863957373 Energy: -0.9876128110037005 Energy: -0.946722797451649 Energy: -1.0770911256192979 Energy: -1.1404450647706306 Energy: -1.077091631315593 Energy: -0.9355735355527577 Energy: -1.0386020654556307 Energy: -1.0426928158274773 Energy: -1.0386020663322368 Energy: -0.8189269787728755 Energy: -1.1131594058506347 Energy: -1.0577342153845093 Energy: -1.2083041993871566 Energy: -0.4642985780322514 Energy: -1.0611851887410724 Energy: -1.0285323672464755 Energy: -1.0611848842159681 Energy: -1.183028152646963 Energy: -1.1354579293843057 Energy: -1.0760088723280101 Energy: -1.1356213569480087 Energy: -1.1573328894466082 Energy: -1.1017597596875033 Energy: -1.0307730234359231 Energy: -1.1111839363717615 Energy: -1.0565998125682037 Energy: -1.1695552728206928 Energy: -0.9629519876852456 Energy: -1.169554280340778 Energy: -1.121754113001227 Energy: -1.025816650164219 Energy: -0.9916838297606599 Energy: -1.0258166486337288 Energy: -1.2329893574358988 Energy: -1.1281341471765696 Energy: -1.0294133929881906 Energy: -1.128134409975809 minimum gb energy = -1.362106156772159 eV minimum distance = 2.31020477668649 Angstroms sigma value = 25 ======================================== theta = 18.924644416051233 ======================================== Energy: -0.31848667623955346 Energy: -0.8746278774250437 Energy: -0.8401918324497455 Energy: -0.7665814342117735 Energy: -0.3603674924447208 Energy: -0.9344033974759318 Energy: -0.9100898256380539 Energy: -0.9307747740778537 Energy: -1.0222663499271176 Energy: -0.8974976089463276 Energy: -0.8536527460257314 Energy: -0.8981450752057855 Energy: -0.9520446531909209 Energy: -0.8868071013814933 Energy: -0.8257447676643103 Energy: -0.8616080978343804 Energy: -0.9037815778519935 Energy: -0.9701874982085461 Energy: -0.7581324822919535 Energy: -0.8827198926506917 Energy: -0.9133086874997035 Energy: -0.9462015628751177 Energy: -0.8060503565952922 Energy: -0.969878432155292 Energy: -0.896133898191694 Energy: -0.80796791094519 Energy: -0.9387688725165281 Energy: -0.893461044707666 Energy: -0.6419156740281912 Energy: -1.0558745154105382 Energy: -0.6171984833982124 Energy: -1.0202428501450935 Energy: -0.9130269660393185 Energy: -0.9407558303494241 Energy: -0.9514779635170315 Energy: -0.9868822459599594 Energy: -0.602804316274656 Energy: -0.9564544012427229 Energy: -0.9018286336656359 Energy: -1.0179186928538075 Energy: -0.6113702875728666 Energy: -0.8731653921549272 Energy: -0.9256386738335063 Energy: -0.9892861127335363 Energy: -0.9426835165599227 Energy: -0.9052806885038125 Energy: -0.38530669341680096 Energy: -0.8983993180006076 Energy: -0.9297020242207226 Energy: -0.938879331985531 Energy: -0.876028780564653 Energy: -0.9627984218529216 Energy: -0.860313254809564 Energy: -0.9018668373578058 Energy: -0.9448409671576249 Energy: -1.0008132882546277 Energy: -0.8959536826886603 Energy: -0.940428504937573 Energy: -1.0728083578751477 Energy: -0.9255282315634411 Energy: -0.882234420464014 Energy: -1.0477148141995827 Energy: -0.9571601156873906 Energy: -0.9565245624806908 Energy: -0.8854957277634117 Energy: -0.8737049953105793 Energy: -0.8735302151444148 Energy: -0.8737062712196356 Energy: -0.808649870834926 Energy: -0.8849665609057267 Energy: -0.8560361685845268 Energy: -0.8849660975504632 Energy: -0.8157816636734402 Energy: -0.8567506344613952 Energy: -0.8396876038284364 Energy: -0.8567512541770077 Energy: -1.0944082345167028 Energy: -0.877872104202612 Energy: -0.7724192054203405 Energy: -0.9601201649689192 Energy: -0.582457161143187 Energy: -0.9364983607222435 Energy: -0.9012934248750246 Energy: -0.8825994432572962 Energy: -0.9155691383676605 Energy: -0.9680595681922926 Energy: -0.8943690622603111 Energy: -0.9490053446391863 Energy: -0.47902881584756307 Energy: -0.8761939910834181 Energy: -0.9009038589156795 Energy: -0.8761807762056294 Energy: -0.8628980850457894 Energy: -0.9834038085952924 Energy: -0.8182219698438119 Energy: -1.035522081813538 Energy: -0.9317325389795375 Energy: -0.9112730725954326 Energy: -0.8785577839329903 Energy: -0.9217345269495216 minimum gb energy = -1.0944082345167028 eV minimum distance = 2.31754115954811 Angstroms sigma value = 9 ======================================== theta = 22.619864948040426 ======================================== Energy: 0.3802122090668107 Energy: -0.861974909648306 Energy: -0.5266642443892297 Energy: -0.6518097761546042 Energy: -0.292962940231892 Energy: -0.8868946579303766 Energy: -0.7693077798029437 Energy: -0.9778953887244977 Energy: -0.39027985326152825 Energy: -1.421091080201145 Energy: -0.6890894098525401 Energy: -1.546875447321456 Energy: -0.5174570403365949 Energy: -0.8304505810406356 Energy: -0.862185509442863 Energy: -0.8497441888857479 Energy: -0.7809517283448936 Energy: -0.8467011880111005 Energy: -0.5250460079420192 Energy: -0.7238698398387199 Energy: -0.5915469346783837 Energy: -0.785389203088018 Energy: -0.7224483637466224 Energy: -0.7041660769781918 Energy: -1.3401076423193161 Energy: -1.0111822883829038 Energy: -0.809828366999231 Energy: -0.891103205828814 Energy: -0.45714927613994194 Energy: -0.8336450089175588 Energy: -0.7286930283669302 Energy: -0.8500443908221916 Energy: -0.4439675549351248 Energy: -0.8205970816474446 Energy: -0.5269204811261147 Energy: -0.8362137516421049 Energy: -0.38347902589733596 Energy: -0.8189206717411042 Energy: -0.5086622718465944 Energy: -0.8589741023355523 Energy: -0.7910784270493804 Energy: -0.7034002708691461 Energy: -0.35451761738118764 Energy: -0.7382316250986806 Energy: -0.7529253617909268 Energy: -0.6495129792871355 Energy: -0.7138459468131482 Energy: -0.6563921954142196 Energy: -0.6674518250244151 Energy: -0.9094858511704111 Energy: -0.297244974789577 Energy: -0.8951917273927285 Energy: -0.7680992549684553 Energy: -0.8637985580974279 Energy: -0.8568799516177266 Energy: -0.8649706284143022 Energy: -0.7255282633666009 Energy: -0.8035564062713039 Energy: -0.8068021049901899 Energy: -0.7440122631669701 Energy: -0.7466155389508651 Energy: -0.8208425305572147 Energy: -0.8197393315478603 Energy: -0.8839137453191364 Energy: -0.7789371938553359 Energy: -1.0541678386928852 Energy: -1.251164163473718 Energy: -0.9913789074294402 Energy: -0.7822064196002377 Energy: -0.8674859845002314 Energy: -0.4280621999390368 Energy: -0.8425696675658235 Energy: -0.5213999663467894 Energy: -0.9289297669543274 Energy: -0.6809257319997556 Energy: -0.8624375601479661 Energy: -0.38369448238922854 Energy: -0.777513208674772 Energy: -0.40829303844724624 Energy: -0.8505186508872185 Energy: -0.385542968897712 Energy: -0.7022962260305844 Energy: -0.49103336420068794 Energy: -0.7420375172034215 minimum gb energy = -1.546875447321456 eV minimum distance = 2.32995948497856 Angstroms sigma value = 25 ======================================== theta = 28.072486935852957 ======================================== Energy: -0.8557145189664239 Energy: -1.2653665082098369 Energy: -0.9665130627405701 Energy: -1.0154773414880367 Energy: -0.8318860163615724 Energy: -0.9829391057633858 Energy: -0.9456335849296984 Energy: -1.0181755909055235 Energy: -0.7864302107605962 Energy: -1.0450787004303503 Energy: -0.9533342108160531 Energy: -1.0360809245490932 Energy: -1.0128025835627252 Energy: -0.9467661599205519 Energy: -1.0775474040139748 Energy: -1.0939308382122475 Energy: -0.9501897621271266 Energy: -1.0932954013137728 Energy: -0.8554110670371603 Energy: -1.0290019738524314 Energy: -0.7476064871895385 Energy: -0.9434798777774605 Energy: -1.0505673320213507 Energy: -1.0181882919777752 Energy: -0.890025402354072 Energy: -0.9217020254953576 Energy: -1.0248826261751485 Energy: -0.8921137755000164 Energy: -0.8952250358726626 Energy: -0.8940457511108372 Energy: -1.0045588992735723 Energy: -0.8772891269832271 Energy: -0.958149495439694 Energy: -0.9805610218757765 Energy: -0.7674102933623932 Energy: -0.9423598667064162 Energy: -0.9447185200420802 Energy: -1.0103713103786682 Energy: -0.8187189679666594 Energy: -1.0202623522886252 Energy: -1.1153050733553322 Energy: -1.1130296109377673 Energy: -1.0364459755522246 Energy: -1.1031345539986326 Energy: -1.1172613046162496 Energy: -1.0155964152021222 Energy: -0.9643739785718565 Energy: -0.8988299439263351 Energy: -0.8267605511543126 Energy: -0.9664040572120859 Energy: -0.9810593655129095 Energy: -0.9220938977209051 Energy: -1.0788222274240482 Energy: -0.9774510358915818 Energy: -0.9730024045203167 Energy: -0.9833695162904477 Energy: -0.9625937044070513 Energy: -1.017624855753181 Energy: -0.9960548935463774 Energy: -0.9592460902259073 Energy: -0.5646445684464947 Energy: -0.9384176917812652 Energy: -0.951295562381013 Energy: -0.9566918270615465 Energy: -0.8078391959068982 Energy: -0.9530261891983806 Energy: -0.9732256358437124 Energy: -1.0229573679206017 minimum gb energy = -1.2653665082098369 eV minimum distance = 2.34045825036584 Angstroms sigma value = 17 ======================================== theta = 31.890791801845708 ======================================== Energy: -0.9021512498729605 Energy: -1.1910998630716019 Energy: -1.2210450495136256 Energy: -1.1968314560003592 Energy: -1.118970848183135 Energy: -1.0919832979703974 Energy: -1.0219077287080836 Energy: -1.19370143231551 Energy: -1.1608424882751947 Energy: -0.9759986223431127 Energy: -1.225110501791265 Energy: -0.9759986720716793 Energy: -1.0706506709448989 Energy: -1.13540388315925 Energy: -1.2901941468883145 Energy: -1.1169444887289253 Energy: -1.074897819027232 Energy: -1.013567521190432 Energy: -1.032421149808136 Energy: -1.0739217559803889 Energy: -0.9726199055427759 Energy: -1.1258494976046722 Energy: -1.0429580236041134 Energy: -1.12614545795958 Energy: -1.087375222316437 Energy: -1.1636658728979876 Energy: -1.327865743045089 Energy: -1.187841211827689 Energy: -1.1344821150410065 Energy: -1.164758301320682 Energy: -1.0310332906554824 Energy: -1.1482047610214376 Energy: -1.1156220398679468 Energy: -1.1415815976925272 Energy: -1.1620451186193141 Energy: -1.1186288160180384 Energy: -1.0738825311832467 Energy: -1.2168796540213331 Energy: -0.960706637073555 Energy: -1.231732899961137 Energy: -0.9682245888071923 Energy: -1.3959934833945624 Energy: -1.156989861267163 Energy: -1.3608835841226292 Energy: -1.1197298011930328 Energy: -1.1684675585203212 Energy: -1.010960098124679 Energy: -1.2777560705116136 Energy: -1.110761532965268 Energy: -1.300344427333368 Energy: -1.043418632989967 Energy: -1.2164792186570388 Energy: -1.0941687203285582 Energy: -1.2301345938896517 Energy: -1.1252119604003783 Energy: -1.2683753807983638 Energy: -0.9318920283896733 Energy: -0.986118604036192 Energy: -1.2472759289724962 Energy: -0.9861228740311079 Energy: -0.9588632449169305 Energy: -1.1760300268990032 Energy: -0.9852637028052039 Energy: -1.0827485684543965 Energy: -1.069225130302582 Energy: -1.3006511529312286 Energy: -1.227342428251478 Energy: -1.308136625856566 Energy: -1.0848444266733683 Energy: -1.0246879270136189 Energy: -0.9678721649492822 Energy: -1.0246872109494263 Energy: -0.9551468587502492 Energy: -1.1972857056620656 Energy: -1.0156194596800057 Energy: -1.0516081767475407 Energy: -1.2137330927156518 Energy: -1.2624871445442336 Energy: -1.23028643376802 Energy: -1.1781843761452326 Energy: -1.2687786967076857 Energy: -1.1085822120329043 Energy: -1.0393484159349107 Energy: -1.109008035594635 Energy: -1.0235344797761503 Energy: -1.0108747232381083 Energy: -0.9056771962967427 Energy: -1.0638431271546336 Energy: -1.3456602505599462 Energy: -1.2204573984077227 Energy: -1.120319021501854 Energy: -1.2395731689755396 Energy: -0.9000822527307217 Energy: -1.2274477832444604 Energy: -1.1942130642074333 Energy: -1.1383234385576895 Energy: -1.1379131377333784 Energy: -1.066733311406838 Energy: -1.13280906956935 Energy: -1.0667360685256164 Energy: -1.1537539090418714 Energy: -1.0491722251130746 Energy: -1.1883794872985662 Energy: -1.0159085016636136 Energy: -1.2380593627437086 Energy: -1.054540304753586 Energy: -1.0356710236141633 Energy: -1.0545297849154325 Energy: -1.0945439695919397 Energy: -1.1627325697004398 Energy: -1.129181364586751 Energy: -1.1062894224790858 Energy: -1.1466848427167058 Energy: -1.2647914740793844 Energy: -1.133156443510469 Energy: -1.2863884594193133 Energy: -1.0521050161812409 Energy: -1.1878069865504308 Energy: -1.073930783619539 Energy: -1.177250761620399 minimum gb energy = -1.3959934833945624 eV minimum distance = 2.32919857674835 Angstroms sigma value = 53 ======================================== theta = 36.86989764584402 ======================================== Energy: -0.5362249529133818 Energy: -1.6180631919630204 Energy: -2.299642583410598 Energy: -1.5769930705200959 Energy: -1.587738631608505 Energy: -1.9838234234491743 Energy: -2.1899478705095414 Energy: -2.0980282568532034 Energy: -1.2850815295094768 Energy: -1.9485833845721034 Energy: -2.1886260715510137 Energy: -1.902436291456334 Energy: -1.1765944220735465 Energy: -2.119636100939229 Energy: -2.234763342069379 Energy: -2.11985324809708 Energy: -1.1230266464579048 Energy: -1.0136583197491402 Energy: -2.211096434254809 Energy: -1.0227118508360977 Energy: -1.2038127602553963 Energy: -2.1022591582933354 Energy: -2.2104514620947273 Energy: -2.0233052526123094 Energy: -1.1562131347842806 Energy: -1.9457733992558126 Energy: -2.812904773841045 Energy: -1.9156757122425687 Energy: -2.2705911759531565 Energy: -2.0636973698192103 Energy: -2.779651634579557 Energy: -1.9869427323846276 Energy: -2.1558414152245993 Energy: -1.8860526141100185 Energy: -1.1144051804270443 Energy: -2.000748968083996 Energy: -2.166182536887911 Energy: -1.9674674341193203 Energy: -1.2070429414036539 Energy: -2.068917611511085 Energy: -2.175322906261944 Energy: -1.9520766034639427 Energy: -1.1715402442843574 Energy: -1.900496938818273 Energy: -2.1215357801237262 Energy: -1.9740385027979377 Energy: -1.1363065450176288 Energy: -2.028727947762626 Energy: -2.797746587894448 Energy: -2.075808061323742 Energy: -1.1909722388196398 Energy: -2.024762851453689 minimum gb energy = -2.812904773841045 eV minimum distance = 2.3615104598829 Angstroms sigma value = 9 ======================================== theta = 41.112090439166934 ======================================== Energy: -1.2593945099312385 Energy: -1.3705911263948567 Energy: -1.2877057362302087 Energy: -1.3996369051310307 Energy: -1.4370779760408936 Energy: -1.571470838864626 Energy: -1.5254544670265093 Energy: -1.5380171177487272 Energy: -1.3181716707416593 Energy: -1.2570799302220996 Energy: -1.2218109380755768 Energy: -1.2570799280539207 Energy: -1.3363618539256723 Energy: -1.2959560812999267 Energy: -1.2629535445121902 Energy: -1.2959560812195976 Energy: -1.3013496067015313 Energy: -1.1378317554998674 Energy: -1.2210693466339677 Energy: -1.1378317553698907 Energy: -1.4056227736499254 Energy: -1.5859242880967672 Energy: -1.2752798819657911 Energy: -1.5307819657467627 Energy: -1.4195812845158542 Energy: -1.4406449582306644 Energy: -1.4061721831701706 Energy: -1.5218198899704567 Energy: -1.3540791301702457 Energy: -1.4371644025396382 Energy: -1.5234720757693851 Energy: -1.5229686153594078 Energy: -1.6569286839984294 Energy: -1.3538965760805646 Energy: -1.2760541431991868 Energy: -1.353896576061651 Energy: -1.3154059012379165 Energy: -1.434627715367472 Energy: -1.4410759553153984 Energy: -1.4346286735851008 Energy: -1.3179587306069669 Energy: -1.355334706402645 Energy: -1.3598102983576144 Energy: -1.3553347063813672 Energy: -1.2300335977632488 Energy: -1.344509749006113 Energy: -1.5817896994531346 Energy: -1.344509789256322 Energy: -1.320087639442122 Energy: -1.6052715442080199 Energy: -1.456312996648764 Energy: -1.6766194565733565 Energy: -1.2964275824688425 Energy: -1.569279167684605 Energy: -1.3323586460944825 Energy: -1.6284584497818753 Energy: -1.3009323114024833 Energy: -1.530836177422603 Energy: -1.5350550451704559 Energy: -1.5002452785987714 Energy: -1.2577908364212727 Energy: -1.4556749587390656 Energy: -1.227227915676083 Energy: -1.5248378802054117 Energy: -1.4041089980908796 Energy: -1.4114651278442256 Energy: -1.376887335401695 Energy: -1.4114685602223778 Energy: -1.416136057724874 Energy: -1.4273014917048825 Energy: -1.1763535186202716 Energy: -1.4855355779440345 Energy: -1.3828187962622547 Energy: -1.4113553384426512 Energy: -1.2376194956439788 Energy: -1.4113505647755946 Energy: -1.3445850524889607 Energy: -1.425500619103686 Energy: -1.2601733258153023 Energy: -1.457258524839104 Energy: -1.5152638852585139 Energy: -1.5484464303190568 Energy: -1.4436136864766844 Energy: -1.555922324270995 Energy: -1.331975736571338 Energy: -1.3642149193819155 Energy: -1.476580951960016 Energy: -1.3642205675404584 Energy: -1.3631240429043066 Energy: -1.3788365449021005 Energy: -1.302927843540888 Energy: -1.3975094003631066 Energy: -1.3502462816425294 Energy: -1.3850838293011727 Energy: -1.5233762497115877 Energy: -1.3850837518444914 Energy: -1.2398359787454114 Energy: -1.2655062294910044 Energy: -1.4973008574963211 Energy: -1.2655062310211203 Energy: -1.4954720986497627 Energy: -1.3533889710087037 Energy: -1.4525277815445 Energy: -1.3533888959269071 Energy: -1.3184027248935077 Energy: -1.6098341909363718 Energy: -1.2981526631217912 Energy: -1.5400627624620782 Energy: -1.353016694315999 Energy: -1.4931869973904095 Energy: -1.2858173921451785 Energy: -1.5562635876272322 Energy: -1.5299323504391735 Energy: -1.3931305135686698 Energy: -1.36922106138421 Energy: -1.3931303780554374 Energy: -1.377347507303995 Energy: -1.4408714141162087 Energy: -1.3636173142009986 Energy: -1.4973010116700678 Energy: -1.2732924922141988 Energy: -1.3322901864858907 Energy: -1.4922398441744815 Energy: -1.3322901865331747 Energy: -1.498484712808735 Energy: -1.3740496692651942 Energy: -1.3107200324746628 Energy: -1.3740407615995123 Energy: -1.2200303712412046 Energy: -1.3684867825104103 Energy: -1.2384710136629054 Energy: -1.368425096669988 Energy: -1.3415398282746729 Energy: -1.6003309121698504 Energy: -1.6176133104495267 Energy: -1.605316769943809 Energy: -1.3492391921333873 Energy: -1.445435690071694 Energy: -1.3184959526049307 Energy: -1.4480091415119114 minimum gb energy = -1.6766194565733565 eV minimum distance = 2.29066026077914 Angstroms sigma value = 73 ======================================== theta = 43.60281897270362 ======================================== Energy: -0.621601249633821 Energy: -0.77394321931971 Energy: -0.4991212898552879 Energy: -0.6833820903546804 Energy: -0.550164133070949 Energy: -0.8460905053210355 Energy: -0.9126496222365433 Energy: -0.828232764775266 Energy: -0.7241561093173113 Energy: -0.7441357965784213 Energy: -0.8549207378199186 Energy: -0.7783001528158053 Energy: -0.7353580889749696 Energy: -0.7215132635632742 Energy: -0.8061095153803829 Energy: -0.674640317379 Energy: -0.6974881728677478 Energy: -0.5742430561967974 Energy: -0.8658885279215566 Energy: -0.626688102074541 Energy: -0.779025454176892 Energy: -0.9685420042435765 Energy: -0.8155912270212727 Energy: -0.9030951908233575 Energy: -0.686536805841937 Energy: -0.9100445527085554 Energy: -0.7406259412799178 Energy: -0.8686966327865504 Energy: -0.6557932868674694 Energy: -0.9042851876241076 Energy: -0.6611723447268675 Energy: -0.9930249192073907 Energy: -0.8106977152358947 Energy: -0.8173592604969134 Energy: -0.6867706484360282 Energy: -0.7595881823131385 Energy: -0.6584398076125303 Energy: -0.7162766097086 Energy: -0.7556905077901451 Energy: -0.6366450073059665 Energy: -0.6805522966762657 Energy: -0.5899429109264924 Energy: -0.767369788952416 Energy: -0.6387673214732832 Energy: -0.6968657326715252 Energy: -0.7374635055971467 Energy: -0.7977517084942095 Energy: -0.7854014887655157 Energy: -0.6832846263794432 Energy: -0.8687294833908782 Energy: -0.8398062432863148 Energy: -0.8960252468451879 Energy: -0.6857558751270423 Energy: -0.8290480299412607 Energy: -0.6526747085233 Energy: -0.9051365534687893 Energy: -0.7265606377892583 Energy: -0.9134241478111536 Energy: -0.7134555282297745 Energy: -0.9306981461433808 Energy: -0.6608395900835797 Energy: -0.752081519223509 Energy: -0.6602817188301653 Energy: -0.8671347173493503 Energy: -0.8496536992775389 Energy: -0.9022169731655512 Energy: -0.6948109793669716 Energy: -0.9653547011679909 Energy: -0.7171764545550853 Energy: -0.7542602751583612 Energy: -0.5687291240405101 Energy: -0.7772184781209042 Energy: -0.8045864854324701 Energy: -0.7403207769878991 Energy: -0.6388969412925207 Energy: -0.7529600215312625 Energy: -0.8152772153444011 Energy: -0.5550148601308039 Energy: -0.650096153102998 Energy: -0.6093619687259483 Energy: -0.6506236980860804 Energy: -0.8611281575424771 Energy: -0.6306954842490187 Energy: -0.8671641807518983 Energy: -0.8157261529755173 Energy: -0.8660235833255122 Energy: -0.7703525554787033 Energy: -0.9120951049501909 minimum gb energy = -0.9930249192073907 eV minimum distance = 2.3107507356108 Angstroms sigma value = 7 ======================================== theta = 46.39718102729638 ======================================== Energy: -0.2844893264021371 Energy: -1.4647801650422192 Energy: -1.0386640268673872 Energy: -1.2478755018445862 Energy: -1.152523372714947 Energy: -1.215409666225819 Energy: -1.2615383384749739 Energy: -1.321526617243119 Energy: -1.0728992369947286 Energy: -1.1717879590378835 Energy: -1.069963010990753 Energy: -1.0662854593525666 Energy: -1.213518069431064 Energy: -1.026682614435255 Energy: -0.9842055390212417 Energy: -1.0266826144100574 Energy: -1.1220061942994972 Energy: -0.901895159786885 Energy: -1.1733013270452777 Energy: -0.9018951597829064 Energy: -1.1814241973463184 Energy: -1.2161342379584485 Energy: -0.9634286270995966 Energy: -1.3150097577710735 Energy: -1.1695775313494923 Energy: -1.189223384958962 Energy: -1.0208919893342223 Energy: -1.1892204542923355 Energy: -1.0501169671009147 Energy: -1.1708459699944975 Energy: -1.1640791193560671 Energy: -1.1708449783394792 Energy: -1.1769149274489237 Energy: -1.1402212436856876 Energy: -1.0766334682716403 Energy: -1.1402212334243333 Energy: -1.005322938399739 Energy: -1.3107849154630997 Energy: -1.1070238539292838 Energy: -1.1380621629232972 Energy: -1.1640363325051586 Energy: -1.1779523949586121 Energy: -0.9248283362764458 Energy: -1.2277913142196608 Energy: -1.1927744128722284 Energy: -1.2242631162248314 Energy: -1.0300712291499357 Energy: -1.1941844751167348 Energy: -1.0985008359660655 Energy: -1.173676129947653 Energy: -1.1448676998237974 Energy: -1.1738702692474434 Energy: -1.071262762223582 Energy: -1.1608446718689929 Energy: -1.1493528736722958 Energy: -1.1608434061242694 Energy: -1.1659171021875983 Energy: -1.2532438308390907 Energy: -1.0297394414988001 Energy: -1.2027816747561517 Energy: -0.9081662147670129 Energy: -1.1607508746889355 Energy: -1.1192075827585644 Energy: -1.1327208846970553 Energy: -1.265356800187805 Energy: -1.2390456363475455 Energy: -1.2195994799172907 Energy: -1.3274803360213205 Energy: -1.0522441782649339 Energy: -1.0943628044418434 Energy: -1.2551896044793984 Energy: -1.0943647291159235 Energy: -0.9802145905219143 Energy: -1.1221024514007183 Energy: -1.0566290105464724 Energy: -1.155939836362365 Energy: -1.1268544626697323 Energy: -0.9654893774846878 Energy: -1.1575408247964947 Energy: -0.965489377735214 Energy: -0.9209364358986438 Energy: -1.238982174286758 Energy: -1.2711616307101024 Energy: -1.2195246517454517 Energy: -1.1269746739165925 Energy: -1.3266873335643246 Energy: -1.0564996530631219 Energy: -1.434764874060993 Energy: -1.3022106858900369 Energy: -1.1979863751920607 Energy: -0.9319267506925718 Energy: -1.1978900620955344 Energy: -1.0380271356343287 Energy: -1.1508240130169403 Energy: -1.2049303248924506 Energy: -1.219282464358023 Energy: -0.9785207481165596 Energy: -1.1615757928321913 Energy: -0.9655402264008863 Energy: -1.1980800327934311 Energy: -1.1109016459549055 Energy: -1.1505046024996677 Energy: -1.0369768364362895 Energy: -1.1505049234236255 Energy: -1.0306328987263327 Energy: -1.2962156551616444 Energy: -0.9731912116106755 Energy: -1.291762663620798 Energy: -1.1665463696940435 Energy: -1.1875005876313203 Energy: -1.0466089754056536 Energy: -1.1198065647090456 Energy: -1.107942711811255 Energy: -1.1875024206452331 Energy: -1.1263992616101228 Energy: -1.1875831313063416 Energy: -1.113193095615206 Energy: -1.2091201510003982 Energy: -1.1072866582584366 Energy: -1.20912408179647 Energy: -1.1241513052414716 Energy: -1.1990769395911618 Energy: -1.2014316545637505 Energy: -1.1990905472622655 minimum gb energy = -1.4647801650422192 eV minimum distance = 2.30622702984712 Angstroms sigma value = 29 ======================================== theta = 53.13010235415598 ======================================== Energy: -0.2575231255592241 Energy: -1.0392990376467364 Energy: -1.5999130495981868 Energy: -1.2174742091226691 Energy: -0.8480701147132679 Energy: -0.9465923731257875 Energy: -1.2783383705055185 Energy: -0.9288417464991453 Energy: -0.8774685514195784 Energy: -1.050673082184467 Energy: -1.025922177625367 Energy: -1.0337094558506217 Energy: -1.0383786677103741 Energy: -0.9868673998819486 Energy: -0.8834801308370656 Energy: -1.0295042674931416 Energy: -1.0090849435084452 Energy: -0.9347226474595737 Energy: -1.1490732035508424 Energy: -1.0219327692802567 Energy: -1.1171568507428495 Energy: -1.0214886739813736 Energy: -1.265491753778861 Energy: -1.002662771814129 Energy: -1.4147510507049617 Energy: -1.0448737743500156 Energy: -1.1710523897580292 Energy: -1.1739774582266707 Energy: -1.1468626849705283 Energy: -0.9120095966322639 Energy: -1.4555361182811393 Energy: -0.8372310027021681 Energy: -0.8680329498501294 Energy: -0.884428564185081 Energy: -1.5641976638627324 Energy: -0.940302671781928 minimum gb energy = -1.5999130495981868 eV minimum distance = 2.36446956269487 Angstroms sigma value = 5 ======================================== theta = 59.48976259388444 ======================================== Energy: -1.1482753512549537 Energy: -1.24050356762267 Energy: -1.1727067335047512 Energy: -1.2954168358978075 Energy: -1.1103040194038127 Energy: -1.350766556750403 Energy: -1.22213566835257 Energy: -1.3507666126912932 Energy: -1.3582597053584105 Energy: -1.4833823950073546 Energy: -1.3962664351602427 Energy: -1.4833942041305659 Energy: -1.3452865242761682 Energy: -1.4223666723704949 Energy: -1.3977990446188773 Energy: -1.422366773355801 Energy: -1.3309812420380107 Energy: -1.3761107423156909 Energy: -1.3200128627510974 Energy: -1.376110742320702 Energy: -1.5419062096623983 Energy: -1.421001687914223 Energy: -1.3719198081607786 Energy: -1.421001849379516 Energy: -1.3833960578682467 Energy: -1.498489485238753 Energy: -1.3709658515115644 Energy: -1.4985013604516764 Energy: -1.3592742749911766 Energy: -1.3548849654191077 Energy: -1.3679262414393745 Energy: -1.3548849650171524 Energy: -1.2269470513093088 Energy: -1.2997818813283435 Energy: -1.1954468800622216 Energy: -1.2997818812632014 Energy: -1.362490116110918 Energy: -1.4197910165529122 Energy: -1.2937069422488756 Energy: -1.4197871050658706 Energy: -1.371969823729771 Energy: -1.3321134013346998 Energy: -1.1862839233984233 Energy: -1.332118189176938 Energy: -1.1893842449137968 Energy: -1.2310063692247255 Energy: -1.3616291070052446 Energy: -1.231006398106133 Energy: -1.1551386936512122 Energy: -1.2548162395463183 Energy: -1.4634860707577 Energy: -1.2548162397478941 Energy: -1.289052966190841 Energy: -1.3644067417682715 Energy: -1.2533668725749192 Energy: -1.3644067417432169 Energy: -1.2712201592679853 Energy: -1.417692745863707 Energy: -1.387276278084792 Energy: -1.4176927447405203 Energy: -1.323250135163753 Energy: -1.3465580884292307 Energy: -1.3458655341891719 Energy: -1.3465580991228197 Energy: -1.3225179476984505 Energy: -1.6589841598153097 Energy: -1.5365805299169422 Energy: -1.4453394308987373 Energy: -1.4650613476576193 Energy: -1.476563290784197 Energy: -1.4168862274401715 Energy: -1.476563305735189 Energy: -1.4539764318826691 Energy: -1.4658024536627714 Energy: -1.4085854917558311 Energy: -1.4658025179844258 Energy: -1.461791605007928 Energy: -1.3774089558676097 Energy: -1.3280335983523595 Energy: -1.3774089558676097 Energy: -1.180718710203268 Energy: -1.2332588111839575 Energy: -1.4632868692765382 Energy: -1.233228781522813 Energy: -0.9404173361830792 Energy: -1.2281132168546947 Energy: -1.4670696297994887 Energy: -1.2281530072941484 Energy: -1.4102144681031967 Energy: -1.3257011163908605 Energy: -1.2827040507699154 Energy: -1.3257012054668034 Energy: -1.4218350015786552 Energy: -1.308851516023405 Energy: -1.3005586675634535 Energy: -1.3088515160296688 Energy: -1.0319187568492656 Energy: -1.3524731913162478 Energy: -1.3125311602824028 Energy: -1.3524731913262695 Energy: -1.536940564535316 Energy: -1.3782037309095578 Energy: -1.492068700037486 Energy: -1.3782037125289326 Energy: -1.3922325498035628 Energy: -1.4119341266212848 Energy: -1.4332756714177823 Energy: -1.4119347197572685 Energy: -1.4254297210860474 Energy: -1.4664905926036182 Energy: -1.3211060253751912 Energy: -1.4655234071101249 Energy: -1.3945573461670129 Energy: -1.5042962773509323 Energy: -1.4355916326148985 Energy: -1.496988922657189 Energy: -1.3042617038936934 Energy: -1.3308232008193088 Energy: -1.4957448299304066 Energy: -1.330823206944931 Energy: -1.207108801205045 Energy: -1.4564731243572078 Energy: -1.4983965795829761 Energy: -1.4209939318901366 Energy: -1.3777007728762438 Energy: -1.331070532104442 Energy: -1.4652760743887934 Energy: -1.3310704879703052 Energy: -1.1814984613286776 Energy: -1.1472838910446648 Energy: -1.095577811368135 Energy: -1.1472838907153673 minimum gb energy = -1.6589841598153097 eV minimum distance = 2.27725419114113 Angstroms sigma value = 1 ======================================== theta = 61.92751306414704 ======================================== Energy: -0.4948422285131856 Energy: -1.061323643390242 Energy: -0.7818899952818669 Energy: -1.0860594112097366 Energy: -0.9538631404412564 Energy: -0.9750166879655662 Energy: -0.8123805546271805 Energy: -0.9050569381292526 Energy: -0.8838134647455214 Energy: -1.0781780843551536 Energy: -0.7879238802419338 Energy: -0.9071410331446359 Energy: -0.9600029254366771 Energy: -1.0352812873663773 Energy: -1.1325656598167588 Energy: -0.9707180320146064 Energy: -0.896311921744626 Energy: -1.1642109000908667 Energy: -0.9926019347547193 Energy: -1.1636687873606022 Energy: -0.9054865055224949 Energy: -1.08301464340393 Energy: -0.7035698047541403 Energy: -1.115129783947011 Energy: -0.9391484706089087 Energy: -1.0765399021621578 Energy: -0.821423245507353 Energy: -1.038364488123973 Energy: -0.931989365344489 Energy: -1.0723822496988142 Energy: -0.7669749145165924 Energy: -1.1236262338720069 Energy: -0.699103249139984 Energy: -1.2225086682808315 Energy: -0.7944541730802224 Energy: -1.1096923482087768 Energy: -1.0338538945665101 Energy: -1.0312065185324721 Energy: -0.8324241991354038 Energy: -0.9427220360005985 Energy: -0.8073304780871757 Energy: -1.0009342844067324 Energy: -0.8359640515110162 Energy: -1.1297070040653565 Energy: -0.9005248597619354 Energy: -1.076362547947655 Energy: -0.8823328161670903 Energy: -1.1326781404845012 Energy: -0.9103709681360773 Energy: -0.9569742751536208 Energy: -0.944591949896278 Energy: -0.9927036152841426 Energy: -0.8271744343867399 Energy: -1.0268609391098409 Energy: -0.9899432688079526 Energy: -0.994410871737885 Energy: -0.9509357812023302 Energy: -1.0898181334787018 Energy: -0.9351377243341423 Energy: -1.1127177012502811 Energy: -1.087619703080613 Energy: -1.062794253662056 Energy: -0.9612556695708234 Energy: -1.1156794494092421 Energy: -0.955580562241709 Energy: -1.2522630420778376 Energy: -0.933588432185707 Energy: -1.180377452271601 Energy: -0.8584673631449704 Energy: -1.3026562645217852 Energy: -0.9192169340670945 Energy: -1.0804900443008147 Energy: -0.7560762576600459 Energy: -0.9201601465262516 Energy: -0.9264927781077515 Energy: -1.0519723331928297 Energy: -0.8288282509431504 Energy: -1.0890542175719766 Energy: -0.9974253126214555 Energy: -1.0860301857907109 Energy: -0.8241358898027937 Energy: -0.941077904467809 Energy: -1.1084223752654934 Energy: -0.9410660379166823 Energy: -0.7410251646140579 Energy: -0.9522398548692126 Energy: -1.2338973812425404 Energy: -0.9817929235799876 Energy: -0.8133220561400389 Energy: -1.0262479274893461 Energy: -0.8726990583723523 Energy: -0.9761660361415335 Energy: -0.8509749349306892 Energy: -1.0740611499119772 Energy: -0.9511342240782936 Energy: -0.9773629507128276 minimum gb energy = -1.3026562645217852 eV minimum distance = 2.35135159662345 Angstroms sigma value = 17 ======================================== theta = 64.01076641616699 ======================================== Energy: -1.504304963881534 Energy: -1.6929780145185418 Energy: -1.2890952297365608 Energy: -1.652226023678839 Energy: -1.6120738831304884 Energy: -1.5664152952647226 Energy: -1.4287262047059837 Energy: -1.5664152951973247 Energy: -1.6186727342483194 Energy: -1.7273681788000297 Energy: -1.521972229816527 Energy: -1.7273681787871824 Energy: -1.5309133572469902 Energy: -1.7560214787005886 Energy: -1.5801652159123643 Energy: -1.7560214782018928 Energy: -1.571181827932532 Energy: -1.7308491107652453 Energy: -1.6523563663722456 Energy: -1.7308491060910434 Energy: -1.7738373336334805 Energy: -1.9497284376859192 Energy: -1.5234607346330222 Energy: -1.9497284128690926 Energy: -1.7790498713353182 Energy: -1.9344273702899302 Energy: -1.8099985371497418 Energy: -1.9343930166169188 Energy: -1.5921397378528404 Energy: -1.9769943305916955 Energy: -1.6976096966623786 Energy: -2.0646212508743904 Energy: -1.6586890983218436 Energy: -1.7721977798860074 Energy: -1.5996984447182439 Energy: -1.7721995724121715 Energy: -1.681071446534988 Energy: -1.7209201600623558 Energy: -1.7058704351775456 Energy: -1.720920171773578 Energy: -1.5063684495907745 Energy: -1.7579307990772655 Energy: -1.7111600466431343 Energy: -1.7579311354294112 Energy: -1.2283994281274597 Energy: -1.6904688824160705 Energy: -1.4641756529078884 Energy: -1.690468872431986 Energy: -1.1613692091226069 Energy: -1.5205970886993903 Energy: -1.8149847676264714 Energy: -1.5205095799741397 Energy: -1.5834165268273421 Energy: -1.6415578326027345 Energy: -1.6386300911218212 Energy: -1.641557832532125 Energy: -1.433907106812063 Energy: -1.6773473173123228 Energy: -1.5740045515322483 Energy: -1.6773473189014043 Energy: -1.3884590249104618 Energy: -1.6304989681466462 Energy: -1.5128672286369367 Energy: -1.6304989681048936 Energy: -1.7079987832642043 Energy: -1.9757229703520733 Energy: -1.5635627012261772 Energy: -1.9757228355819938 Energy: -1.5352959090079252 Energy: -1.980087455839026 Energy: -1.5589647594504474 Energy: -2.077103819751621 Energy: -1.531462375440691 Energy: -1.8936808075046272 Energy: -1.5863336714046223 Energy: -1.8936807726962712 Energy: -1.603260114261488 Energy: -1.8071018079619228 Energy: -1.8352055292324336 Energy: -1.8071032933369882 Energy: -1.5629695214955435 Energy: -1.723136516749159 Energy: -1.4035398186808394 Energy: -1.7231365167502297 Energy: -1.6902250754376784 Energy: -1.9267826642780166 Energy: -1.589184356784946 Energy: -1.9009917480304261 Energy: -1.5929016553270814 Energy: -1.8696992724487302 Energy: -1.4436019416774646 Energy: -1.9266233124539347 Energy: -1.7634929002789939 Energy: -1.5458571860712256 Energy: -1.394347803991727 Energy: -1.5458571867122113 Energy: -1.6278309010293543 Energy: -1.6231488098569558 Energy: -1.5034186662145004 Energy: -1.6231487682202446 Energy: -1.5085903274396038 Energy: -1.6527705313003638 Energy: -1.4533014733017764 Energy: -1.6527705313710221 Energy: -1.48243251100109 Energy: -1.657046948345927 Energy: -1.5378433919783387 Energy: -1.6570469508692356 Energy: -1.4509555153801217 Energy: -1.582100435903713 Energy: -1.6347518915178052 Energy: -1.582100435913348 Energy: -1.4739976002737785 Energy: -1.7714559959249203 Energy: -1.6543258786682746 Energy: -1.7714560190060442 Energy: -1.6275737839348892 Energy: -1.7516468599564157 Energy: -1.7053076113088244 Energy: -1.7516468676055161 Energy: -1.6801588585251548 Energy: -1.903994716661563 Energy: -1.6043272339984571 Energy: -1.8823149364627783 Energy: -1.7004607386497381 Energy: -1.7978854645205857 Energy: -1.5812096930751984 Energy: -1.7978854644767408 Energy: -1.612272653381289 Energy: -1.7873948947169056 Energy: -1.6669910695130843 Energy: -1.7873948946580234 Energy: -1.6910330471700288 Energy: -1.7858370274746678 Energy: -1.6003558070919903 Energy: -1.7858370274875144 Energy: -1.633522542766862 Energy: -1.6851269195148757 Energy: -1.7638994041292893 Energy: -1.6851269192259652 Energy: -1.6103416017724381 Energy: -1.6367681892253374 Energy: -1.8051329026519911 Energy: -1.6367681892585255 Energy: -1.5948631343322106 Energy: -1.6230331467108572 Energy: -1.5168313246917695 Energy: -1.6230331465567422 Energy: -1.693164926183501 Energy: -1.5381480775246332 Energy: -1.4675109089467104 Energy: -1.5381480774785983 minimum gb energy = -2.077103819751621 eV minimum distance = 2.29936165947511 Angstroms sigma value = 89 ======================================== theta = 67.38013505195957 ======================================== Energy: -0.189360199592906 Energy: -0.8585586612388939 Energy: -0.8179178303355137 Energy: -0.9089463973684919 Energy: -0.891751785565503 Energy: -1.069945595496694 Energy: -0.8409139561017758 Energy: -1.08550730438461 Energy: -0.9740155547903391 Energy: -1.0211329987859008 Energy: -0.7931259839033846 Energy: -1.0557737250007757 Energy: -0.9235775984396084 Energy: -1.0409481724909464 Energy: -0.8041972807355644 Energy: -1.076295591526041 Energy: -0.9325016380494915 Energy: -1.0992718426635608 Energy: -0.9502518145334361 Energy: -1.189283780390415 Energy: -0.8974817686128973 Energy: -1.0128159348836265 Energy: -0.9758967204097184 Energy: -0.9272729554968487 Energy: -0.8830380577847884 Energy: -0.9480764816254772 Energy: -0.8976881993857168 Energy: -0.9017543453277408 Energy: -0.991042557646849 Energy: -0.9649739195018492 Energy: -0.9886280395549704 Energy: -1.0537186899105009 Energy: -0.8518353164536518 Energy: -1.0475918592490985 Energy: -0.9617705487776235 Energy: -1.0547305315760636 Energy: -0.8949437771448393 Energy: -1.0510392326034825 Energy: -0.9821146474478989 Energy: -1.0241600999714693 Energy: -0.9354288448150385 Energy: -1.1008016031515484 Energy: -0.9479108438367807 Energy: -1.0562495979819544 Energy: -0.8444293429689633 Energy: -0.8084803033329361 Energy: -0.6251863457512071 Energy: -0.8350104162484233 Energy: -0.8130622608370551 Energy: -0.8409388236835433 Energy: -0.6218798997739834 Energy: -0.8701961161421486 Energy: -0.9932833157622928 Energy: -0.8529108016846437 Energy: -0.9829675459477907 Energy: -0.86078704606619 Energy: -0.6437432887925936 Energy: -1.0542658883125084 Energy: -0.8876763695628126 Energy: -1.1150592436391213 minimum gb energy = -1.189283780390415 eV minimum distance = 2.34121302750753 Angstroms sigma value = 13 ======================================== theta = 71.07535558394876 ======================================== Energy: -1.4088342238921423 Energy: -1.6036925746445998 Energy: -1.4323847270899082 Energy: -1.4053430950093404 Energy: -1.4270399828824238 Energy: -1.5013001090163487 Energy: -1.6594493987869285 Energy: -1.501300108815634 Energy: -1.5231039202707557 Energy: -1.5979327420432528 Energy: -1.6307297099806175 Energy: -1.5979327539490285 Energy: -1.7164924561443313 Energy: -1.7525112952907216 Energy: -1.598471723773905 Energy: -1.7525112936535714 Energy: -1.7186780080790476 Energy: -1.6226669246394776 Energy: -1.6004501454194744 Energy: -1.6226669246265626 Energy: -1.4459550472511904 Energy: -1.713216342776642 Energy: -1.4712669595589305 Energy: -1.7132499345625214 Energy: -1.4224015179109748 Energy: -1.6074988692465664 Energy: -1.6301132468223565 Energy: -1.6074988700844872 Energy: -1.6594369337839114 Energy: -1.5751571861884228 Energy: -1.5707472736800476 Energy: -1.5751571878255197 Energy: -1.6969332164913544 Energy: -1.670743079856321 Energy: -1.622274058856325 Energy: -1.6707430869011848 Energy: -1.3798872663411457 Energy: -1.5989255473621335 Energy: -1.5501373086863708 Energy: -1.5989255473703523 Energy: -1.6658031782230045 Energy: -1.686056446053108 Energy: -1.2632524354295087 Energy: -1.6860604849342284 Energy: -1.7289999813942771 Energy: -1.5809232014862773 Energy: -1.5383111995293672 Energy: -1.5809232014991925 Energy: -1.4896926037356033 Energy: -1.5697784808517885 Energy: -1.4076905113968587 Energy: -1.5697784720817713 Energy: -1.6511356546156728 Energy: -1.5865455080898638 Energy: -1.6780525079840454 Energy: -1.5865455081004303 Energy: -1.4638770320242707 Energy: -1.7161264967451502 Energy: -1.4336567066829111 Energy: -1.7161264991075091 Energy: -1.3864834935989052 Energy: -1.6760741959229954 Energy: -1.6509946673576243 Energy: -1.6760741960485683 Energy: -1.6508402981409707 Energy: -1.7040183851002466 Energy: -1.6471125830621995 Energy: -1.7040183730665492 Energy: -1.4882134516031613 Energy: -1.651226967484882 Energy: -1.6389999598784832 Energy: -1.6512269675071896 Energy: -1.4552043760841837 Energy: -1.5347918443739494 Energy: -1.6210638001579083 Energy: -1.5347918461518826 Energy: -1.6415192301927486 Energy: -1.5030013287606205 Energy: -1.6622969349523329 Energy: -1.5030013287500537 Energy: -1.4862546609649208 Energy: -1.6142529462849857 Energy: -1.4964596256858278 Energy: -1.6142529443709122 Energy: -1.6697813775383847 Energy: -1.611171690999281 Energy: -1.7229248147728318 Energy: -1.6111716518293528 Energy: -1.439015505173829 Energy: -1.705469867548566 Energy: -1.49864597192734 Energy: -1.7149827698086613 Energy: -1.5034588908280309 Energy: -1.8242174043187727 Energy: -1.7187203805114748 Energy: -1.8242054811309925 Energy: -1.4586537150824792 Energy: -1.6361824584999372 Energy: -1.2636492912513417 Energy: -1.6361824588343903 Energy: -1.6344464236127545 Energy: -1.6110241674201669 Energy: -1.4998436867139875 Energy: -1.611023404658706 Energy: -1.5231911287613074 Energy: -1.640704922131065 Energy: -1.624148889777549 Energy: -1.6407049288438238 Energy: -1.3644090601383674 Energy: -1.5254795873839169 Energy: -1.6939440746637386 Energy: -1.5254795861927575 Energy: -1.562623048401119 Energy: -1.58271190858958 Energy: -1.7874714705431205 Energy: -1.5827075460334457 Energy: -1.6310966472539523 Energy: -1.5952188830125187 Energy: -1.4971153936312374 Energy: -1.5952186672640072 Energy: -1.6645428704645484 Energy: -1.5034303796236574 Energy: -1.6270408486333714 Energy: -1.5034303803711737 Energy: -1.4327838540234707 Energy: -1.7424438136629468 Energy: -1.5523154605048253 Energy: -1.7424438102220334 Energy: -1.3869700137339867 Energy: -1.6699448056560746 Energy: -1.3249108686640205 Energy: -1.6699448056513784 Energy: -1.6547534474139562 Energy: -1.7330355740739554 Energy: -1.6238276624428436 Energy: -1.7330355613196924 Energy: -1.1571971470071476 Energy: -1.586826633195773 Energy: -1.6864299737695279 Energy: -1.5868266332756105 minimum gb energy = -1.8242174043187727 eV minimum distance = 2.31615541736878 Angstroms sigma value = 37 ======================================== theta = 73.73979529168804 ======================================== Energy: -0.8658521906385721 Energy: -0.6982279459442357 Energy: -0.5394286821651122 Energy: -0.5280331236890039 Energy: -0.765163093598501 Energy: -0.6661036225678708 Energy: -0.5906665809444933 Energy: -0.666103621228633 Energy: -0.605849257607109 Energy: -0.6881890856300567 Energy: -0.8227297546230835 Energy: -0.6882800075636605 Energy: -0.5925102058773806 Energy: -0.6898028047136936 Energy: -0.659057627279917 Energy: -0.6898026861581591 Energy: -0.6169065165954617 Energy: -0.8475458937602091 Energy: -0.6614513952107193 Energy: -0.8053233699240617 Energy: -0.6582043809812674 Energy: -0.878789619764875 Energy: -0.7255088116368966 Energy: -0.9594949012314598 Energy: -0.6670167344439268 Energy: -0.9027202698883899 Energy: -0.7098700822712399 Energy: -0.9026132035294137 Energy: -0.8476183823197305 Energy: -0.9322466682909897 Energy: -0.8082651658933174 Energy: -0.9430371915733347 Energy: -0.7173945819393175 Energy: -0.9318803485769561 Energy: -0.7233592923508286 Energy: -0.8840424481789333 Energy: -0.7389569155004876 Energy: -0.9095505387600062 Energy: -0.9625155554440181 Energy: -0.9491478231817315 Energy: -0.650794567880901 Energy: -0.9688309147063044 Energy: -0.7302753740486203 Energy: -0.9670977559290859 Energy: -0.7229654837267351 Energy: -0.9037225409576596 Energy: -0.6731606740071073 Energy: -0.9360807809555414 Energy: -0.7671494187371873 Energy: -0.9043667812989613 Energy: -0.6868756594397555 Energy: -0.8829960361154717 Energy: -0.7663610026686527 Energy: -0.9667308253967826 Energy: -0.5939108955611395 Energy: -0.8920300873563565 Energy: -0.7237698894791278 Energy: -0.6850086450443456 Energy: -0.6701852124248694 Energy: -0.685008688385506 Energy: -0.6885542225225408 Energy: -0.7231364425701429 Energy: -0.8323598993849518 Energy: -0.7231434695023192 Energy: -0.6407116999048315 Energy: -0.8132562821176246 Energy: -0.7053656952345606 Energy: -0.8132562355193138 Energy: -0.4368019235861783 Energy: -0.7719935094117829 Energy: -0.7029203894065076 Energy: -0.7719933051154383 Energy: -0.7247126972001883 Energy: -0.7197018804745794 Energy: -0.8413632062516649 Energy: -0.7197024146679415 Energy: -0.7744419371620743 Energy: -0.7265280652280012 Energy: -0.6560380543646072 Energy: -0.7266734943977995 minimum gb energy = -0.9688309147063044 eV minimum distance = 2.31854395215828 Angstroms sigma value = 25 ======================================== theta = 77.31961650818018 ======================================== Energy: -1.18130369889588 Energy: -1.1386429097476676 Energy: -0.9604755647029125 Energy: -0.9637565965588383 Energy: -1.1729801318302868 Energy: -1.0193294444426046 Energy: -0.9444760563586935 Energy: -1.0193294444331407 Energy: -0.9713490503551011 Energy: -1.0551600905292868 Energy: -1.0643614473223124 Energy: -1.0551600423396303 Energy: -1.0718358469269442 Energy: -1.0807051655221107 Energy: -1.2884784782394012 Energy: -1.0807051654779454 Energy: -1.0106566148195224 Energy: -1.1619470548843698 Energy: -1.0575604708149544 Energy: -1.161947055489813 Energy: -1.1320462571328131 Energy: -1.1374720270698808 Energy: -1.1162314523040535 Energy: -1.1374720278313721 Energy: -1.1216941977027992 Energy: -1.106251470185885 Energy: -1.0754464588242276 Energy: -1.106251468043263 Energy: -0.9732141992283019 Energy: -1.1145391279595684 Energy: -0.9872368625385998 Energy: -1.114539127928022 Energy: -1.0417402320727476 Energy: -1.1778312620104276 Energy: -1.1641945260368378 Energy: -1.1777263977834938 Energy: -1.0492249868102557 Energy: -1.3412951726481575 Energy: -1.166062773212319 Energy: -1.3112030179640266 Energy: -0.9962896888885163 Energy: -1.1199552756692759 Energy: -1.0884212169407672 Energy: -1.1199552756787399 Energy: -0.9898981080540117 Energy: -1.1045916960926465 Energy: -1.0126794855573154 Energy: -1.1045916961021105 Energy: -1.1520039514179556 Energy: -1.2664675069635465 Energy: -1.1820450280035977 Energy: -1.2751151584568547 Energy: -1.043930842905934 Energy: -1.1688254896147336 Energy: -1.0055897125801359 Energy: -1.1688254898859267 Energy: -1.055063937588503 Energy: -1.2648082191057457 Energy: -1.1342894144117215 Energy: -1.2648408468955774 Energy: -1.1455064339117043 Energy: -1.0999184140812401 Energy: -0.9974318037100083 Energy: -1.0999184139929457 Energy: -1.0485302728584862 Energy: -1.218394408772504 Energy: -1.0164886796155894 Energy: -1.218394306904983 Energy: -1.060719659938594 Energy: -1.1798837310272432 Energy: -1.2744917703243295 Energy: -1.1798837321261397 Energy: -1.155060011548992 Energy: -1.1931157279716358 Energy: -1.0592461894765992 Energy: -1.1934321129937457 Energy: -1.164792873909714 Energy: -1.0164664358896063 Energy: -1.0494956267337285 Energy: -1.0164664358328581 Energy: -1.191627625453605 Energy: -1.1283071195639092 Energy: -0.9722735091897623 Energy: -1.1246482209559463 Energy: -1.0319413763663432 Energy: -1.041988088330156 Energy: -0.9126113010425079 Energy: -1.041988060650866 Energy: -0.9400803143322497 Energy: -1.0651909486805042 Energy: -1.0713704002943896 Energy: -1.0651909490194866 Energy: -1.0945782866179485 Energy: -1.0608902784864451 Energy: -1.305456313528396 Energy: -1.060890214891555 Energy: -1.0738065723352603 Energy: -1.0160654184134472 Energy: -1.0457786844741948 Energy: -1.0160654184134472 Energy: -1.248992430653643 Energy: -1.1103286147482567 Energy: -1.0279953699459448 Energy: -1.110398440774065 minimum gb energy = -1.3412951726481575 eV minimum distance = 2.31630602457023 Angstroms sigma value = 41 ======================================== theta = 79.61114218453038 ======================================== Energy: -1.6108080498312851 Energy: -1.467201593661655 Energy: -1.2636985337874977 Energy: -1.3070342428356232 Energy: -1.4071428509659254 Energy: -1.4775464494104427 Energy: -1.4673397725954207 Energy: -1.4775464494285468 Energy: -1.316233743717734 Energy: -1.4431502454234117 Energy: -1.5568141706922267 Energy: -1.4431502449451514 Energy: -1.4509115011895841 Energy: -1.4056597427006892 Energy: -1.6875888475426162 Energy: -1.4056597427135913 Energy: -1.4529062422586627 Energy: -1.4132155966828979 Energy: -1.5228675299952417 Energy: -1.4132155966803115 Energy: -1.398015129881707 Energy: -1.566905222308001 Energy: -1.4676609578946238 Energy: -1.5669052223118802 Energy: -1.4201262267961996 Energy: -1.5078075967648985 Energy: -1.5407424361144815 Energy: -1.507807596768778 Energy: -1.4486639499727252 Energy: -1.5025500387113258 Energy: -1.5080628770337376 Energy: -1.5025500387126187 Energy: -1.4322404279018444 Energy: -1.5324349569515305 Energy: -1.4166587564543682 Energy: -1.5324349569592897 Energy: -1.2789453805305708 Energy: -1.5093500457224704 Energy: -1.3584960857295538 Energy: -1.509350573577284 Energy: -1.2804959263143765 Energy: -1.461317633305056 Energy: -1.179762262575888 Energy: -1.461317633360632 Energy: -1.343968367618763 Energy: -1.6082989121232798 Energy: -1.3799124754553431 Energy: -1.6086372698439693 Energy: -1.3731023191841216 Energy: -1.5104833253029517 Energy: -1.3118655866240319 Energy: -1.5104833207078274 Energy: -1.3286923799230976 Energy: -1.4795783343319344 Energy: -1.3181548954961997 Energy: -1.4795783346292122 Energy: -1.3752846862588848 Energy: -1.4834231641103757 Energy: -1.3497287307197405 Energy: -1.483423164085835 Energy: -1.311883913632123 Energy: -1.4788780513941748 Energy: -1.270488104263316 Energy: -1.4788780513644324 Energy: -1.2633110460279564 Energy: -1.469747505725514 Energy: -1.3094379292639966 Energy: -1.4697475057203413 Energy: -1.331463054936365 Energy: -1.4838349046053299 Energy: -1.3533085056085106 Energy: -1.4838349046143817 Energy: -1.210190010209476 Energy: -1.526891135201135 Energy: -1.559944606643202 Energy: -1.5268911412697757 Energy: -1.3654162503103933 Energy: -1.5028247551563088 Energy: -1.460252015514397 Energy: -1.5028247551537224 Energy: -1.4860742052866076 Energy: -1.466200795009939 Energy: -1.4258175476104857 Energy: -1.4662007950189617 Energy: -1.4899505142570673 Energy: -1.5448964744117732 Energy: -1.4555080392795732 Energy: -1.544896475038687 Energy: -1.286294803210642 Energy: -1.509977477100179 Energy: -1.3328387224588547 Energy: -1.5099774769838545 Energy: -1.5048449085109015 Energy: -1.4714812356763607 Energy: -1.5928018415202168 Energy: -1.4714812356285436 Energy: -1.4165175989253616 Energy: -1.5350537564898024 Energy: -1.4385735466966212 Energy: -1.5350537694517612 Energy: -1.4562209983945456 Energy: -1.4417409019420588 Energy: -1.4497163176266408 Energy: -1.4417409019795309 Energy: -1.4437045813747273 Energy: -1.4202049184967782 Energy: -1.5201352113685331 Energy: -1.4202049185019214 Energy: -1.3632381043551303 Energy: -1.4996818161895746 Energy: -1.406357158623867 Energy: -1.4996818162206105 Energy: -1.304705668441411 Energy: -1.4458196902846592 Energy: -1.700793164125658 Energy: -1.4458195567653396 Energy: -1.314865564575755 Energy: -1.5104702410335857 Energy: -1.6951939667415223 Energy: -1.5104702410128956 Energy: -1.3426680470614847 Energy: -1.4593007079106712 Energy: -1.491074404707086 Energy: -1.4593007079042057 Energy: -1.6582981797652996 Energy: -1.5104522776054465 Energy: -1.3825923656233317 Energy: -1.5104522780474987 minimum gb energy = -1.700793164125658 eV minimum distance = 2.28848255739238 Angstroms sigma value = 15 ======================================== theta = 81.20258929000894 ======================================== Energy: -2.029191852916549 Energy: -1.8805095987707743 Energy: -1.7052130421435125 Energy: -1.7462921942877416 Energy: -1.8941581489719814 Energy: -1.816028414885698 Energy: -1.840945900050189 Energy: -1.8160284151911879 Energy: -1.843303175091343 Energy: -1.777265187590777 Energy: -1.856693970669579 Energy: -1.7772651877309489 Energy: -1.8154072457564245 Energy: -1.772641091130853 Energy: -1.749984354411206 Energy: -1.77264109112428 Energy: -1.8206374240594037 Energy: -1.8802398451000268 Energy: -1.8904377933132346 Energy: -1.8802396934991927 Energy: -1.7154748638328747 Energy: -1.8903701405419324 Energy: -1.8137353533393814 Energy: -1.8903701417924235 Energy: -1.6933433352825584 Energy: -1.852096972073485 Energy: -1.8743493923216135 Energy: -1.852096972373547 Energy: -1.8340431935096888 Energy: -1.8618444103009817 Energy: -1.8354821945600692 Energy: -1.8618444131775145 Energy: -1.7073952986715522 Energy: -1.8816794233098864 Energy: -1.680320715562135 Energy: -1.8816794235004004 Energy: -1.8151770852913658 Energy: -1.9320948984719928 Energy: -1.8393927033372384 Energy: -1.9320948871859025 Energy: -1.8219548046847225 Energy: -1.8095344489982423 Energy: -1.612422771633972 Energy: -1.8095344491121224 Energy: -1.6119794691397344 Energy: -1.8526875819949506 Energy: -1.6778995254689448 Energy: -1.852687582040961 Energy: -1.6984142269256373 Energy: -1.8703472580504652 Energy: -1.6814488970181483 Energy: -1.8703472580460834 Energy: -1.6636507632117892 Energy: -1.8000761188328425 Energy: -1.685692054432027 Energy: -1.8000761188328425 Energy: -1.5650125374638466 Energy: -1.8420838314880041 Energy: -1.6877055516535426 Energy: -1.842083831471572 Energy: -1.6049511008686757 Energy: -1.8322668984657122 Energy: -1.6378648685573831 Energy: -1.8322668985379642 Energy: -1.6307361270907734 Energy: -1.8434687951980613 Energy: -1.7105225830586184 Energy: -1.8434688230032537 Energy: -1.6600702089551211 Energy: -1.8507788013856497 Energy: -1.6571560189695176 Energy: -1.8507788000683838 Energy: -1.617666887541581 Energy: -1.864702504727065 Energy: -1.589590192332236 Energy: -1.8647025052001134 Energy: -1.507174885860234 Energy: -1.8534104533364326 Energy: -1.6608815697345576 Energy: -1.8534104535116598 Energy: -1.7343645028440173 Energy: -1.8199921766115297 Energy: -1.6011730903359247 Energy: -1.81999217662358 Energy: -1.6924993163692998 Energy: -1.90069940829276 Energy: -1.7048617671167474 Energy: -1.9006994077978019 Energy: -1.6429373541654482 Energy: -1.8790943128292343 Energy: -1.681579011475123 Energy: -1.879094312835807 Energy: -1.6492662459585095 Energy: -1.8644992942667162 Energy: -1.683750349268399 Energy: -1.8644992941353085 Energy: -1.6936386985782355 Energy: -1.805410787915339 Energy: -1.8900891767038008 Energy: -1.80541078790548 Energy: -1.7404549131853737 Energy: -1.9107591428446031 Energy: -1.8288602055748684 Energy: -1.9107591428982318 Energy: -1.700136768746639 Energy: -1.8610627978871117 Energy: -1.8876858184301475 Energy: -1.861062763248062 Energy: -1.9255803368964985 Energy: -1.797188985715742 Energy: -1.8332244030283886 Energy: -1.797188985686164 Energy: -1.846759249356242 Energy: -1.90122569578937 Energy: -1.6819329872640298 Energy: -1.9012256957225457 Energy: -1.9367920988718492 Energy: -1.833598089645645 Energy: -1.6952636834446306 Energy: -1.8335980896489315 Energy: -1.8740688865743185 Energy: -1.8201434322323302 Energy: -1.8025605272888499 Energy: -1.8201434322892454 Energy: -1.8653968934204734 Energy: -1.8162684265964033 Energy: -1.8778565318034213 Energy: -1.8162684266237905 Energy: -1.7489881929703037 Energy: -1.8134239089173363 Energy: -1.8249634662539609 Energy: -1.813423908839557 Energy: -1.9180469634156647 Energy: -1.779220507489007 Energy: -1.8949524618580624 Energy: -1.779220507402514 Energy: -1.7950019822898151 Energy: -1.8508467897989904 Energy: -1.885883333956226 Energy: -1.8508467885922681 Energy: -1.953838325985432 Energy: -1.7466203307945491 Energy: -1.9079034066554192 Energy: -1.746620330820791 Energy: -1.933011191312877 Energy: -1.7847671773440374 Energy: -1.975162047303314 Energy: -1.7847671773418463 minimum gb energy = -2.029191852916549 eV minimum distance = 2.26669395761164 Angstroms sigma value = 85 ======================================== theta = 82.3718503314193 ======================================== Energy: -1.1071069375887785 Energy: -1.045241357580215 Energy: -0.848797325912771 Energy: -0.939074438034242 Energy: -1.0609898186610824 Energy: -1.0149401354274823 Energy: -0.9776342008921778 Energy: -1.0149401354236816 Energy: -1.0039267346689462 Energy: -1.0194798757505708 Energy: -0.9247910691465199 Energy: -1.0194798757515209 Energy: -1.0215236521369624 Energy: -1.0245502731632856 Energy: -0.8881843554658138 Energy: -1.0245502731604352 Energy: -1.0237575376523478 Energy: -1.0565658155620172 Energy: -0.9919086262490865 Energy: -1.0565658157728341 Energy: -0.9272678770397109 Energy: -0.9815892177762496 Energy: -1.0507411883197313 Energy: -0.9815892177743495 Energy: -0.9929518778208867 Energy: -1.0214750242436548 Energy: -0.9907394938231331 Energy: -1.021475023937848 Energy: -0.9777055661262053 Energy: -0.9841444357316198 Energy: -1.0129751192408576 Energy: -0.9841444356860362 Energy: -0.9392796930291971 Energy: -0.9830247823467888 Energy: -0.8031177539156349 Energy: -0.9830247821216985 Energy: -0.7878527257581164 Energy: -0.9922065226743095 Energy: -0.8119882122195261 Energy: -0.9922065226448775 Energy: -0.7893038667358736 Energy: -1.0170203565841711 Energy: -0.945900690822654 Energy: -1.017020358047625 Energy: -0.8821850259635947 Energy: -0.9851653641110636 Energy: -0.8514269339615012 Energy: -0.9851653641281658 Energy: -0.7957497570681556 Energy: -1.0304053057072107 Energy: -0.9258652410802314 Energy: -1.03040530628462 Energy: -0.8267420587068539 Energy: -0.9668522417301287 Energy: -0.7986050242974622 Energy: -0.966852241732029 Energy: -0.8632601686579293 Energy: -0.9998576334705678 Energy: -0.8320143665106402 Energy: -0.9998576334705678 Energy: -0.7950966019901271 Energy: -0.9606561724160183 Energy: -0.7696315350989751 Energy: -0.9606561724188685 Energy: -0.7566362950992024 Energy: -0.9749560420070594 Energy: -0.8339513536038784 Energy: -0.9749560419985085 Energy: -0.7702035712241891 Energy: -0.9338284408844653 Energy: -0.8366734130165695 Energy: -0.9338284408854155 Energy: -0.7224822947538158 Energy: -0.9701532934558417 Energy: -0.7824039067024892 Energy: -0.9701532934558417 Energy: -0.7352508319390626 Energy: -0.9852508106326755 Energy: -0.7807127710794896 Energy: -0.9852508106877603 Energy: -0.7594321447018693 Energy: -0.9693833546640832 Energy: -0.6984198644771377 Energy: -0.9693833546650334 Energy: -0.7865497388465535 Energy: -0.9896672787853424 Energy: -0.7786760672616801 Energy: -0.9896672787805918 Energy: -0.7956185880765999 Energy: -0.9941527051984768 Energy: -0.8490317709359556 Energy: -0.99415270628398 Energy: -0.7540277507781383 Energy: -0.949007007770249 Energy: -0.7132834929509407 Energy: -0.9490070077749996 Energy: -0.6715495000791707 Energy: -0.9912546412118074 Energy: -0.805763440604885 Energy: -0.9912546403846264 Energy: -0.7180822848843481 Energy: -0.9573289378988972 Energy: -0.7824363909963753 Energy: -0.9573289368770297 Energy: -0.7979470626780069 Energy: -0.9531417148006469 Energy: -0.809296904924901 Energy: -0.9531417147987465 Energy: -0.8539783516409134 Energy: -0.9704482495508752 Energy: -0.724473862355168 Energy: -0.9704482495309228 Energy: -0.8471693298666176 Energy: -0.9565776383822001 Energy: -0.721881965021775 Energy: -0.9565776383584689 Energy: -0.8346836297982649 Energy: -0.9921367975567791 Energy: -0.7590052978125231 Energy: -0.9921367763198028 Energy: -0.7601319143036644 Energy: -1.0457239346396079 Energy: -0.8807931052818704 Energy: -1.0457239347146232 Energy: -0.8495835681940627 Energy: -0.9408348186330938 Energy: -0.8728065061997679 Energy: -0.9408348186416448 Energy: -0.7882685826282211 Energy: -0.9608821687072998 Energy: -0.924681758387747 Energy: -0.9608821687187011 Energy: -0.8959136214144817 Energy: -1.0273459389049377 Energy: -0.89839252361463 Energy: -1.0273459389087165 Energy: -1.0310165737145967 Energy: -1.0607798264035686 Energy: -0.8446406485453577 Energy: -1.0607798265099377 Energy: -0.9436977010946102 Energy: -1.0049390645113643 Energy: -0.8717216131893768 Energy: -1.0049390645142147 Energy: -1.07083417614504 Energy: -1.0442835604895713 Energy: -0.9977982754108954 Energy: -1.0442835604705694 Energy: -1.1447667139363422 Energy: -0.979269962666093 Energy: -0.9999795322963281 Energy: -0.9792699626670432 Energy: -0.9847056940677963 Energy: -1.0272845280478564 Energy: -1.0120436327757418 Energy: -1.0272845280459562 Energy: -1.050593206433374 Energy: -1.0108753057861213 Energy: -1.0330145257685694 Energy: -1.0108753057908717 Energy: -1.0068195135176312 Energy: -1.036687433130324 Energy: -0.896421488725845 Energy: -1.0366874331531268 Energy: -1.0204742062013485 Energy: -1.038592882472118 Energy: -0.9620537531782004 Energy: -1.0385928825006001 Energy: -0.9009872191223578 Energy: -0.996379221665201 Energy: -0.9955527301032192 Energy: -0.9963792216196175 minimum gb energy = -1.1447667139363422 eV minimum distance = 2.27770802620476 Angstroms sigma value = 113 ======================================== theta = 90.0 ======================================== Energy: 0.014288438437017282 Energy: -3.0893007525714706 Energy: -0.8751726182268054 Energy: -2.5285480588194162 Energy: -1.6577335976332899 Energy: -1.6974829876821906 Energy: -1.646834494558747 Energy: -1.7060318631401732 Energy: -2.7026142493827296 Energy: -2.6080611571190038 Energy: -1.6683967829048194 Energy: -2.6518797608206492 Energy: -1.674849171000125 Energy: -2.682916184945495 Energy: -2.592668142102776 Energy: -2.7235358355517625 Energy: -1.6276348635322753 Energy: -1.7240307284186196 Energy: -1.6923558877083105 Energy: -1.7008186439391058 Energy: -1.7086816374150218 Energy: -2.596621240818421 Energy: -1.678030742021768 Energy: -2.636586873056923 minimum gb energy = -3.0893007525714706 eV minimum distance = 2.46520065754713 Angstroms sigma value = 1