Model name: model_name=Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.5937291532754903 cohesive_energy=4.272647465988353 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.018910328701236524 Energy: 0.3729904061746377 Energy: 0.3729904061746377 Energy: 0.018910328701236524 Energy: 0.3729904061746377 Energy: 0.3729904061746377 Energy: 0.018910328701236524 Energy: 0.3729904061746377 Energy: 0.37299040617610035 Energy: 0.018910328701236524 Energy: 0.3720086657126365 Energy: 0.021158367504048113 Energy: 0.3723154177042449 Energy: 0.3720086657126365 Energy: 0.021158367504048113 Energy: 0.3723154177042449 Energy: 0.3720086657126365 Energy: 0.021158367504048113 Energy: 0.3723154177042449 Energy: 0.3720086657126365 Energy: 1.1831888119244425 Energy: 0.01923764779849139 Energy: 0.01923764779849139 Energy: 1.1831888119244425 Energy: 0.01923764779849139 Energy: 0.01923764779849139 Energy: 1.1831888119244425 Energy: 0.01923764779849139 Energy: 0.019237647799954065 Energy: 1.1831888119244425 Energy: 0.3720086657126365 Energy: 0.3723154177042449 Energy: 0.021158367504048113 Energy: 0.3720086657126365 Energy: 0.3723154177042449 Energy: 0.021158367504048113 Energy: 0.3720086657126365 Energy: 0.3723154177042449 Energy: 0.021158367504048113 Energy: 0.3720086657126365 Energy: 0.018910328701236524 Energy: 0.3729904061746377 Energy: 0.3729904061746377 Energy: 0.018910328701236524 Energy: 0.3729904061746377 Energy: 0.3729904061746377 Energy: 0.018910328701236524 Energy: 0.3729904061746377 Energy: 0.3729904061746377 Energy: 0.018910328701236524 Energy: 0.3720086657126365 Energy: 0.021158367504048113 Energy: 0.3723154177042449 Energy: 0.37200866571409924 Energy: 0.021158367504048113 Energy: 0.3723154177042449 Energy: 0.3720086657126365 Energy: 0.021158367504048113 Energy: 0.3723154177042449 Energy: 0.37200866571409924 Energy: 1.1831888119244425 Energy: 0.01923764779849139 Energy: 0.01923764779849139 Energy: 1.1831888119244425 Energy: 0.01923764779849139 Energy: 0.01923764779849139 Energy: 1.1831888119244425 Energy: 0.01923764779849139 Energy: 0.01923764779849139 Energy: 1.1831888119244425 minimum gb energy = 0.018910328701236524 eV minimum distance = 2.31062105717503 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 1.0461537788552215 Energy: 0.8862095061057964 Energy: 0.886148648601728 Energy: 0.995038879499093 Energy: 0.8862095061022136 Energy: 0.886148648601728 Energy: 1.0461537788552215 Energy: 0.8862095061022136 Energy: 0.886148648601728 Energy: 0.995038879499093 Energy: 0.7879413844486657 Energy: 0.819763688199844 Energy: 0.8660537220766024 Energy: 0.7879413844486657 Energy: 0.8197636882034268 Energy: 0.8660537220730196 Energy: 0.7879413844486657 Energy: 0.8197636882034268 Energy: 0.8660537220730196 Energy: 0.7879413844486657 Energy: 0.8604327005870903 Energy: 1.0863603836978595 Energy: 1.2400173288229364 Energy: 0.8595371239655629 Energy: 1.0863603837336224 Energy: 1.2400173288229364 Energy: 0.8604327005906731 Energy: 1.0863603837121258 Energy: 1.2400173288193537 Energy: 0.8595371239691457 Energy: 0.8862295495389977 Energy: 0.8859489215732099 Energy: 0.7264206217384171 Energy: 0.8862295495389977 Energy: 0.8859489215767927 Energy: 0.7264206217384171 Energy: 0.8862295495389977 Energy: 0.8859489215767927 Energy: 0.7264206217384171 Energy: 0.8862295495389977 Energy: 0.693516112644223 Energy: 0.9861580373761863 Energy: 0.9834320892501733 Energy: 0.6935161126406402 Energy: 0.9864420972530205 Energy: 0.9853261674923008 Energy: 0.6935161126406402 Energy: 0.9861580373761863 Energy: 0.983432089253756 Energy: 0.693516112644223 Energy: 1.132299018941504 Energy: 0.7269006152344754 Energy: 0.8943910792589836 Energy: 1.132299018941504 Energy: 0.7269006152344754 Energy: 0.8943910792446526 Energy: 1.132299018941504 Energy: 0.7269006152344754 Energy: 0.894391079237487 Energy: 1.132299018941504 Energy: 0.8830877119828596 Energy: 0.7273949430425058 Energy: 1.0565523012956142 Energy: 0.8830877119828596 Energy: 0.7273949430460885 Energy: 1.0565523013421256 Energy: 0.8830877119792768 Energy: 0.7273949430460885 Energy: 1.0565523013851195 Energy: 0.883087711975694 Energy: 0.8659169345504804 Energy: 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0.6935551337313346 Energy: 0.8863214064021118 Energy: 0.7266625270395184 Energy: 0.8824963409149069 Energy: 0.8863214064021118 Energy: 0.7266625270395184 Energy: 0.8824963409149069 Energy: 0.8863214064021118 Energy: 0.7266625270395184 Energy: 0.8824963409149069 Energy: 0.8863214064021118 Energy: 1.1735115685949706 Energy: 1.1812058953071802 Energy: 0.7937921998070266 Energy: 1.1735115685913877 Energy: 1.1812058953035973 Energy: 0.7937921998070266 Energy: 1.1735115685913877 Energy: 1.1812058953071802 Energy: 0.7937921998070266 Energy: 1.1735115685913877 Energy: 0.7829391748533971 Energy: 0.909608712694875 Energy: 0.8199386208665524 Energy: 0.7829391748462315 Energy: 0.909608712694875 Energy: 0.8220833588608697 Energy: 0.7829391748498143 Energy: 0.909608712694875 Energy: 0.8199386208701352 Energy: 0.7829391748390659 Energy: 1.0637595017787262 Energy: 0.8862095061057964 Energy: 0.886148648601728 Energy: 1.0646289565190874 Energy: 0.8862095061022136 Energy: 0.886148648601728 Energy: 1.0637595017787262 Energy: 0.8862095061022136 Energy: 0.886148648601728 Energy: 1.0646289565190874 Energy: 0.7879413844486657 Energy: 0.8197636882070096 Energy: 0.8660537220730196 Energy: 0.7879413844486657 Energy: 0.8197636882034268 Energy: 0.8660537220730196 Energy: 0.7879413844486657 Energy: 0.8197636882070096 Energy: 0.8660537220730196 Energy: 0.7879413844486657 Energy: 0.8828507562000223 Energy: 1.0863603837694507 Energy: 1.2400173288229364 Energy: 0.8760395199285295 Energy: 1.0863603837372053 Energy: 1.2400173288229364 Energy: 0.8828507561964396 Energy: 1.086360383780199 Energy: 1.2400173288193537 Energy: 0.8760395199249467 Energy: 0.8862295495389977 Energy: 0.8859489215732099 Energy: 0.7264206217384171 Energy: 0.8862295495389977 Energy: 0.8859489215767927 Energy: 0.7264206217348342 Energy: 0.8862295495389977 Energy: 0.8859489215767927 Energy: 0.7264206217384171 Energy: 0.8862295495389977 minimum gb energy = 0.6935161126406402 eV minimum distance = 2.39385084988353 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: 1.1537019547940734 Energy: 0.8992134343579491 Energy: 0.899190615500784 Energy: 1.0555763690198527 Energy: 0.8992134343579491 Energy: 0.899190615500784 Energy: 1.1537019547958216 Energy: 0.8992134343579491 Energy: 0.8991906154990358 Energy: 1.0555763690181046 Energy: 1.0930827910247987 Energy: 1.1052113051426338 Energy: 1.092977123567764 Energy: 1.0930827910265468 Energy: 1.1052113051391372 Energy: 1.092977123567764 Energy: 1.0930827910282952 Energy: 1.1052113051408856 Energy: 1.0929771235712287 Energy: 1.0930827910265468 Energy: 1.1911919666324726 Energy: 1.0756343942047717 Energy: 1.013018641762528 Energy: 1.1923759983396234 Energy: 1.0756343942047717 Energy: 1.0130186417642764 Energy: 1.191191966634221 Energy: 1.0756343942030235 Energy: 1.0130186417642764 Energy: 1.192375998337875 Energy: 1.0350313173063512 Energy: 1.0377427816419063 Energy: 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======================================== Energy: 1.1205168220556894 Energy: 1.1583621017404193 Energy: 1.1582655600113645 Energy: 1.1205168220556894 Energy: 1.1583621017404193 Energy: 1.1582655600113645 Energy: 1.1205168220556894 Energy: 1.1583621017404193 Energy: 1.1582655600113645 Energy: 1.1205168220556894 Energy: 1.1594629421221465 Energy: 1.0659622072813864 Energy: 1.1463763445429456 Energy: 1.1594629421221465 Energy: 1.0659622072813864 Energy: 1.1463763445429456 Energy: 1.1594629421221465 Energy: 1.0659622072825194 Energy: 1.1463763445429456 Energy: 1.1594629421221465 Energy: 1.0663116031547661 Energy: 1.1554919300514415 Energy: 1.0663900475385495 Energy: 1.0663116031547661 Energy: 1.1554919300514415 Energy: 1.0663900475385495 Energy: 1.0663116031547661 Energy: 1.1554919300514415 Energy: 1.0663900475385495 Energy: 1.0663116031547661 Energy: 1.1640898365967005 Energy: 1.0652822359833363 Energy: 1.17695881550851 Energy: 1.1640898365967005 Energy: 1.0652822359833363 Energy: 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1.2212190415700517 Energy: 1.2916422557612202 Energy: 1.2418963260234546 Energy: 1.2212190415700517 Energy: 1.2916422557570413 Energy: 1.2418963260234546 Energy: 1.2212190415700517 Energy: 1.2916422557591687 Energy: 1.2418963260234546 Energy: 1.2212190415700517 Energy: 1.2188999341656532 Energy: 1.290485743312111 Energy: 1.3167732978497748 Energy: 1.2188999341656532 Energy: 1.2904857433141623 Energy: 1.3167732978497748 Energy: 1.2188999341656532 Energy: 1.2904857433141623 Energy: 1.3167732978497748 Energy: 1.2188999341656532 Energy: 1.3028257414163098 Energy: 1.2485596142209052 Energy: 1.279310843331697 Energy: 1.3028257414163098 Energy: 1.2485596142187774 Energy: 1.279310843331697 Energy: 1.3028257414163098 Energy: 1.2485596142209052 Energy: 1.279310843331697 Energy: 1.3028257414184374 Energy: 1.23157738980766 Energy: 1.2896949960146347 Energy: 1.2398087414394885 Energy: 1.23157738980766 Energy: 1.2896949960146347 Energy: 1.2398087414394885 Energy: 1.23157738980766 Energy: 1.2896949960146347 Energy: 1.2398087414416161 Energy: 1.23157738980766 Energy: 1.273229189448452 Energy: 1.224948557301729 Energy: 1.272112799121294 Energy: 1.2732291894505037 Energy: 1.224948557301729 Energy: 1.2721127991192425 Energy: 1.2732291894463246 Energy: 1.224948557301729 Energy: 1.2721127991150634 Energy: 1.2732291894463246 Energy: 1.3108078307709357 Energy: 1.3016035984745593 Energy: 1.2405278878999333 Energy: 1.3108078307709357 Energy: 1.3016035984745593 Energy: 1.2405278878978059 Energy: 1.3108078307709357 Energy: 1.3016035984745593 Energy: 1.2405278878999333 Energy: 1.3108078307709357 Energy: 1.2242791909663084 Energy: 1.2580876035478108 Energy: 1.3171596995315675 Energy: 1.2242791909663084 Energy: 1.2580876035478108 Energy: 1.3171596995336192 Energy: 1.2242791909663084 Energy: 1.2580876035436317 Energy: 1.3171596995315675 Energy: 1.2242791909663084 Energy: 1.2392608416726105 Energy: 1.2055697553891698 Energy: 1.2262042322843065 Energy: 1.2392608416705588 Energy: 1.207336905844543 Energy: 1.248068455343293 Energy: 1.2392608416747382 Energy: 1.2325188826350122 Energy: 1.248068455343293 Energy: 1.2392608416726105 Energy: 1.2550146708999341 Energy: 1.2489322942561105 Energy: 1.297448858776017 Energy: 1.2550146708999341 Energy: 1.2489322942602896 Energy: 1.297448858776017 Energy: 1.2550146709041132 Energy: 1.248932294258238 Energy: 1.297448858776017 Energy: 1.255014670908292 Energy: 1.2280824276872901 Energy: 1.2529173614245952 Energy: 1.3697190306213025 Energy: 1.2280824276893416 Energy: 1.2529173614266464 Energy: 1.3697190306171234 Energy: 1.2280824276893416 Energy: 1.2529173614245952 Energy: 1.3697190306171234 Energy: 1.2280824276893416 Energy: 1.3544291680834977 Energy: 1.2408814086564133 Energy: 1.2885001386020785 Energy: 1.3544291680813703 Energy: 1.2408814086564133 Energy: 1.288500138599951 Energy: 1.3544291680834977 Energy: 1.2408814086564133 Energy: 1.288500138599951 Energy: 1.3544291680834977 Energy: 1.2528543462582127 Energy: 1.2763540160020708 Energy: 1.2302706121589992 Energy: 1.2528543462582127 Energy: 1.2763540160020708 Energy: 1.2302706121568716 Energy: 1.2528543462582127 Energy: 1.2763540160020708 Energy: 1.2302706121589992 Energy: 1.2528543462582127 Energy: 1.2472897879265827 Energy: 1.2489671876624273 Energy: 1.2515506044697096 Energy: 1.2472897879244553 Energy: 1.2489671876624273 Energy: 1.2515506044697096 Energy: 1.2472897879244553 Energy: 1.2489671876624273 Energy: 1.2515506044697096 Energy: 1.2472897879244553 Energy: 1.257387169147795 Energy: 1.2894453342907943 Energy: 1.215430067983991 Energy: 1.257387169147795 Energy: 1.289445334286615 Energy: 1.2154300679860424 Energy: 1.257387169147795 Energy: 1.2894453342887426 Energy: 1.2154300679860424 Energy: 1.257387169147795 Energy: 1.2320287645712358 Energy: 1.3251513160659738 Energy: 1.2966569458477177 Energy: 1.2320287645712358 Energy: 1.3251513160659738 Energy: 1.2966569458477177 Energy: 1.2320287645712358 Energy: 1.3251513160659738 Energy: 1.29665694584559 Energy: 1.2320287645712358 Energy: 1.2605732264495708 Energy: 1.223328901110546 Energy: 1.2563863339604202 Energy: 1.2605732264516225 Energy: 1.223328901110546 Energy: 1.256386333966727 Energy: 1.2605732264495708 Energy: 1.223328901110546 Energy: 1.2563863339604202 Energy: 1.2605732264516225 Energy: 1.2633465812065487 Energy: 1.2424042470268186 Energy: 1.28130418947305 Energy: 1.2633465812065487 Energy: 1.2424042470268186 Energy: 1.28130418947305 Energy: 1.2633465812065487 Energy: 1.2424042470268186 Energy: 1.28130418947305 Energy: 1.2633465812065487 Energy: 1.2701425516711746 Energy: 1.2478083668373747 Energy: 1.2480752554413068 Energy: 1.270142551673226 Energy: 1.2478083668373747 Energy: 1.2480752554392553 Energy: 1.270142551673226 Energy: 1.247808366835247 Energy: 1.2480752554413068 Energy: 1.270142551673226 Energy: 1.3035814676123214 Energy: 1.226171088786707 Energy: 1.2917491230232514 Energy: 1.3035814676206792 Energy: 1.2261710887888346 Energy: 1.2917491230232514 Energy: 1.3035814676018354 Energy: 1.226171088786707 Energy: 1.2917491230211238 Energy: 1.3035814675956048 Energy: 1.2937178956884208 Energy: 1.3481213447627558 Energy: 1.2596791318860787 Energy: 1.2937178956843178 Energy: 1.3481213447627558 Energy: 1.2596791318881302 Energy: 1.2937178956884208 Energy: 1.3481213447627558 Energy: 1.2596791318881302 Energy: 1.2937178956863695 Energy: 1.2187703416605276 Energy: 1.2678769367472416 Energy: 1.2411281642477137 Energy: 1.2187703416605276 Energy: 1.267876936745114 Energy: 1.2411281642497651 Energy: 1.2187703416605276 Energy: 1.267876936749293 Energy: 1.2411281642518925 Energy: 1.2187703416605276 Energy: 1.2511746061305276 Energy: 1.223020479969252 Energy: 1.2434419306306244 Energy: 1.2511746061284 Energy: 1.2230204799713034 Energy: 1.2434419306306244 Energy: 1.2511746061284 Energy: 1.223020479969252 Energy: 1.2434419306306244 Energy: 1.2511746061284 minimum gb energy = 1.2055697553891698 eV minimum distance = 2.32834469217518 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: 1.2908484874640103 Energy: 1.2885974997379634 Energy: 1.2890519507665068 Energy: 1.290848487464522 Energy: 1.2885974997400107 Energy: 1.289051950765995 Energy: 1.2908484874642427 Energy: 1.2885974997402434 Energy: 1.289051950765762 Energy: 1.290848487464522 Energy: 1.2988337770486333 Energy: 1.2483353062152642 Energy: 1.3381066521579617 Energy: 1.298833777052216 Energy: 1.248335306215776 Energy: 1.338106651823086 Energy: 1.2988337770501686 Energy: 1.2483353062160552 Energy: 1.338106651949973 Energy: 1.298833777053519 Energy: 1.2312524155980789 Energy: 1.2344039870465966 Energy: 1.2378054432901138 Energy: 1.2312524155985909 Energy: 1.2344039870468295 Energy: 1.2378054432906258 Energy: 1.2312524155991027 Energy: 1.2344039870468295 Energy: 1.237805443290393 Energy: 1.2312524155991027 Energy: 1.2094180145765407 Energy: 1.2347734845772944 Energy: 1.435178750996013 Energy: 1.209418014576029 Energy: 1.2347734845762708 Energy: 1.435178750996013 Energy: 1.209418014576029 Energy: 1.2347734845772944 Energy: 1.4351787509955012 Energy: 1.209418014576029 Energy: 1.384519622801916 Energy: 1.2487946743467737 Energy: 1.2445792207710216 Energy: 1.384519622801916 Energy: 1.2487946743467737 Energy: 1.2445792207710216 Energy: 1.3845196228011716 Energy: 1.2487946743467737 Energy: 1.2445792207715336 Energy: 1.384519622802428 Energy: 1.275120535881505 Energy: 1.3220817347367866 Energy: 1.2069700129231942 Energy: 1.2751205358896942 Energy: 1.3220817347367866 Energy: 1.2069700129226824 Energy: 1.2751205358858324 Energy: 1.3220817347367866 Energy: 1.2069700129229615 Energy: 1.2751205358904387 Energy: 1.2346221728057252 Energy: 1.2699122132129714 Energy: 1.2832966462054531 Energy: 1.2346221728057252 Energy: 1.2699122132132041 Energy: 1.2832966462011257 Energy: 1.2346221728054925 Energy: 1.2699122132134835 Energy: 1.2832966462018702 Energy: 1.2346221728060043 Energy: 1.3311534688791975 Energy: 1.2329247820404603 Energy: 1.2327494047983383 Energy: 1.3311534688789648 Energy: 1.2329247820402276 Energy: 1.2327494047978265 Energy: 1.3311534688781737 Energy: 1.232924782039204 Energy: 1.2327494047985708 Energy: 1.3311534688794766 Energy: 1.2346448473559846 Energy: 1.2831871648035862 Energy: 1.2695411395449627 Energy: 1.2346448473557055 Energy: 1.283187164802795 Energy: 1.2695411395439389 Energy: 1.2346448473557055 Energy: 1.283187164791814 Energy: 1.2695411395449627 Energy: 1.2346448473559846 Energy: 1.309606660808357 Energy: 1.207047167158415 Energy: 1.3219719595954686 Energy: 1.309606660808357 Energy: 1.2070471671586944 Energy: 1.3219719595954686 Energy: 1.3096066608086363 Energy: 1.207047167158415 Energy: 1.3219719595957478 Energy: 1.3096066608086363 Energy: 1.3840352062554104 Energy: 1.244756036823314 Energy: 1.2486640013536905 Energy: 1.3840352062582486 Energy: 1.244756036823314 Energy: 1.248664001353458 Energy: 1.3840352062577368 Energy: 1.244756036824291 Energy: 1.248664001353458 Energy: 1.384035206257225 Energy: 1.2096918174685416 Energy: 1.4351882888507712 Energy: 1.2343131408633488 Energy: 1.2096918174690536 Energy: 1.4351882888489567 Energy: 1.2343131408633488 Energy: 1.2096918174685416 Energy: 1.4351882888477003 Energy: 1.234313140865396 Energy: 1.2096918174687743 Energy: 1.2296438052273373 Energy: 1.237736261616227 Energy: 1.2338505630784968 Energy: 1.2296438052260346 Energy: 1.237736261616227 Energy: 1.2338505630779852 Energy: 1.2296438052268255 Energy: 1.2377362616159941 Energy: 1.2338505630779852 Energy: 1.2296438052258019 Energy: 1.298590447801497 Energy: 1.3381640978659344 Energy: 1.248761193946017 Energy: 1.2985904476823338 Energy: 1.3381640978682143 Energy: 1.2487611939462495 Energy: 1.2985904477966579 Energy: 1.338164097866958 Energy: 1.2487611939462495 Energy: 1.2985904476495769 Energy: 1.2908484874640103 Energy: 1.288597499738987 Energy: 1.2890519507675302 Energy: 1.290848487464522 Energy: 1.2885974997384753 Energy: 1.289051950765995 Energy: 1.2908484874642427 Energy: 1.288597499738987 Energy: 1.289051950766786 Energy: 1.290848487464522 Energy: 1.2988337770511922 Energy: 1.248335306215776 Energy: 1.3381066511237414 Energy: 1.2988337770486333 Energy: 1.2483353062152642 Energy: 1.3381066507776522 Energy: 1.298833777050448 Energy: 1.248335306215776 Energy: 1.3381066511326754 Energy: 1.298833777049936 Energy: 1.2312524155993354 Energy: 1.2344039870473413 Energy: 1.237805443290393 Energy: 1.2312524155991027 Energy: 1.2344039870478531 Energy: 1.237805443290393 Energy: 1.2312524155988236 Energy: 1.2344039870473413 Energy: 1.2378054432901138 Energy: 1.2312524155991027 Energy: 1.209418014576029 Energy: 1.2347734845790626 Energy: 1.4351787509957337 Energy: 1.2094180145763083 Energy: 1.2347734845790626 Energy: 1.4351787509955012 Energy: 1.209418014576029 Energy: 1.2347734845798535 Energy: 1.4351787509957337 Energy: 1.2094180145763083 Energy: 1.384519622800148 Energy: 1.2487946743465412 Energy: 1.2445792207710216 Energy: 1.3845196228008925 Energy: 1.2487946743467737 Energy: 1.2445792207720454 Energy: 1.3845196228003807 Energy: 1.248794674347053 Energy: 1.2445792207717663 Energy: 1.3845196228021952 Energy: 1.2751205358935098 Energy: 1.3220817347367866 Energy: 1.2069700129226824 Energy: 1.2751205358889033 Energy: 1.3220817347365539 Energy: 1.2069700129224497 Energy: 1.2751205358832731 Energy: 1.3220817347365539 Energy: 1.2069700129224497 Energy: 1.2751205358889033 Energy: 1.2346221728060043 Energy: 1.2699122132134835 Energy: 1.2832966462021496 Energy: 1.2346221728057252 Energy: 1.2699122132132041 Energy: 1.2832966462018702 Energy: 1.2346221728054925 Energy: 1.269912213213716 Energy: 1.2832966462026614 Energy: 1.234622172806237 Energy: 1.3311534688789648 Energy: 1.2329247820402276 Energy: 1.2327494047968026 Energy: 1.3311534688789648 Energy: 1.2329247820407394 Energy: 1.23274940479885 Energy: 1.331153468878453 Energy: 1.2329247820409721 Energy: 1.2327494047985708 Energy: 1.3311534688789648 Energy: 1.2346448473559846 Energy: 1.283187164873381 Energy: 1.2695411395451954 Energy: 1.2346448473557055 Energy: 1.283187164853978 Energy: 1.269541139544451 Energy: 1.2346448473554728 Energy: 1.2831871648805466 Energy: 1.2695411395449627 Energy: 1.2346448473557055 Energy: 1.3096066608086363 Energy: 1.2070471671579035 Energy: 1.3219719595954686 Energy: 1.3096066608086363 Energy: 1.207047167158415 Energy: 1.3219719595954686 Energy: 1.309606660808357 Energy: 1.207047167158415 Energy: 1.3219719595954686 Energy: 1.3096066608086363 Energy: 1.384035206253363 Energy: 1.2447560368228021 Energy: 1.2486640013531787 Energy: 1.3840352062559222 Energy: 1.2447560368235464 Energy: 1.248664001353458 Energy: 1.3840352062505712 Energy: 1.2447560368235464 Energy: 1.248664001353458 Energy: 1.3840352062559222 Energy: 1.2096918174682627 Energy: 1.4351882888477003 Energy: 1.2343131408635812 Energy: 1.2096918174682627 Energy: 1.435188288847933 Energy: 1.2343131408625576 Energy: 1.2096918174682627 Energy: 1.435188288848724 Energy: 1.234313140864093 Energy: 1.2096918174685416 Energy: 1.22964380522529 Energy: 1.237736261616227 Energy: 1.2338505630777525 Energy: 1.2296438052255227 Energy: 1.2377362616159941 Energy: 1.2338505630787762 Energy: 1.2296438052270584 Energy: 1.2377362616159941 Energy: 1.2338505630782644 Energy: 1.2296438052260346 Energy: 1.29859044754186 Energy: 1.3381640978654226 Energy: 1.2487611939472734 Energy: 1.2985904475764318 Energy: 1.338164097866958 Energy: 1.2487611939467615 Energy: 1.2985904475421393 Energy: 1.3381640978682143 Energy: 1.2487611939470407 Energy: 1.2985904475769436 Energy: 1.2908484874642427 Energy: 1.288597499738987 Energy: 1.289051950765995 Energy: 1.2908484874642427 Energy: 1.2885974997376843 Energy: 1.2890519507670184 Energy: 1.2908484874642427 Energy: 1.2885974997381962 Energy: 1.2890519507670184 Energy: 1.2908484874642427 Energy: 1.2988337770491452 Energy: 1.248335306215776 Energy: 1.3381066490223579 Energy: 1.2988337770476095 Energy: 1.248335306215776 Energy: 1.3381066487284285 Energy: 1.2988337770486333 Energy: 1.2483353062155433 Energy: 1.3381066495198557 Energy: 1.2988337770506804 Energy: 1.2312524155985909 Energy: 1.2344039870476202 Energy: 1.237805443290393 Energy: 1.2312524155991027 Energy: 1.2344039870473413 Energy: 1.2378054432901138 Energy: 1.2312524155998472 Energy: 1.2344039870468295 Energy: 1.237805443290393 Energy: 1.2312524155993354 Energy: 1.209418014576029 Energy: 1.234773484580877 Energy: 1.435178750996013 Energy: 1.2094180145763083 Energy: 1.2347734845790626 Energy: 1.4351787509962455 Energy: 1.2094180145763083 Energy: 1.2347734845795744 Energy: 1.4351787509957337 Energy: 1.209418014576029 Energy: 1.3845196228006598 Energy: 1.2487946743467737 Energy: 1.2445792207720454 Energy: 1.384519622800148 Energy: 1.2487946743467737 Energy: 1.2445792207710216 Energy: 1.3845196228008925 Energy: 1.2487946743472855 Energy: 1.2445792207707427 Energy: 1.3845196228011716 Energy: 1.2751205358763869 Energy: 1.3220817347367866 Energy: 1.2069700129229615 Energy: 1.275120535881505 Energy: 1.3220817347370657 Energy: 1.2069700129226824 Energy: 1.2751205358820168 Energy: 1.3220817347362748 Energy: 1.2069700129231942 Energy: 1.2751205358835525 Energy: 1.2346221728049807 Energy: 1.2699122132134835 Energy: 1.2832966462013584 Energy: 1.2346221728054925 Energy: 1.269912213213716 Energy: 1.2832966462018702 Energy: 1.2346221728052134 Energy: 1.269912213213716 Energy: 1.2832966461993112 Energy: 1.2346221728054925 Energy: 1.3311534688789648 Energy: 1.2329247820399485 Energy: 1.2327494047973147 Energy: 1.331153468878453 Energy: 1.2329247820402276 Energy: 1.2327494047975474 Energy: 1.3311534688786855 Energy: 1.2329247820399485 Energy: 1.2327494047978265 Energy: 1.3311534688789648 Energy: 1.2346448473551939 Energy: 1.2831871650156228 Energy: 1.2695411395454745 Energy: 1.2346448473559846 Energy: 1.2831871650015707 Energy: 1.2695411395446836 Energy: 1.2346448473562173 Energy: 1.2831871649895195 Energy: 1.2695411395449627 Energy: 1.2346448473562173 Energy: 1.3096066608088688 Energy: 1.2070471671581826 Energy: 1.3219719595957478 Energy: 1.3096066608088688 Energy: 1.207047167158415 Energy: 1.3219719595957478 Energy: 1.3096066608088688 Energy: 1.2070471671586944 Energy: 1.3219719595959805 Energy: 1.3096066608093806 Energy: 1.384035206253363 Energy: 1.244756036823779 Energy: 1.248664001353458 Energy: 1.3840352062574577 Energy: 1.2447560368228021 Energy: 1.248664001353458 Energy: 1.3840352062562014 Energy: 1.244756036823314 Energy: 1.248664001353458 Energy: 1.384035206257225 Energy: 1.2096918174687743 Energy: 1.4351882888474212 Energy: 1.2343131408659078 Energy: 1.2096918174685416 Energy: 1.4351882888502594 Energy: 1.2343131408646049 Energy: 1.2096918174682627 Energy: 1.4351882888502594 Energy: 1.234313140865396 Energy: 1.2096918174687743 minimum gb energy = 1.2069700129224497 eV minimum distance = 2.29328495495982 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.2714761767817784 Energy: 1.256069681191971 Energy: 1.2566700493679306 Energy: 1.2714761767706775 Energy: 1.256069681167036 Energy: 1.2566700493711684 Energy: 1.2714761767850162 Energy: 1.2560696811873457 Energy: 1.2566700493665433 Energy: 1.271476176776228 Energy: 1.2595985840089317 Energy: 1.253898393384405 Energy: 1.261877704755739 Energy: 1.2595985725255476 Energy: 1.2538984095438357 Energy: 1.2618764163239815 Energy: 1.2595985558593856 Energy: 1.2538984209070438 Energy: 1.26187801894623 Energy: 1.2595985763069624 Energy: 1.2560313327267794 Energy: 1.255164557236619 Energy: 1.1818893874846426 Energy: 1.2560313327249293 Energy: 1.25516455724402 Energy: 1.1818893813490368 Energy: 1.256031332726317 Energy: 1.255164557239857 Energy: 1.1818893746285726 Energy: 1.256031332727242 Energy: 1.1811012058643315 Energy: 1.2557492900306675 Energy: 1.2551471753023435 Energy: 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1.2557492900140164 Energy: 1.2551471753231578 Energy: 1.1811012066415214 Energy: 1.2557492900140164 Energy: 1.255147175334679 Energy: 1.18110120656987 Energy: 1.2557492900140164 Energy: 1.2551471753305583 Energy: 1.1811012064866553 Energy: 1.3093575462580813 Energy: 1.2543611508429104 Energy: 1.3074808767814456 Energy: 1.3093575462686777 Energy: 1.2543611495890545 Energy: 1.3074808773510402 Energy: 1.3093575462691402 Energy: 1.2543611497753733 Energy: 1.3074808755386909 Energy: 1.3093575462890295 Energy: 1.2560696811836454 Energy: 1.2566700495159007 Energy: 1.2714761767803908 Energy: 1.2560696811965963 Energy: 1.2566700495140504 Energy: 1.2714761767808536 Energy: 1.2560696811887333 Energy: 1.2566700495182133 Energy: 1.2714761767896416 Energy: 1.2560696811928962 Energy: 1.2538984116557834 Energy: 1.2618770972878999 Energy: 1.2595985680048294 Energy: 1.2538984847325088 Energy: 1.261877799049368 Energy: 1.2595984436128984 Energy: 1.253898434077051 Energy: 1.261877130127369 Energy: 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1.178666213295858 Energy: 1.143936897630521 Energy: 1.2916209305671627 Energy: 1.182657857736763 Energy: 1.3166265706481195 Energy: 1.226780389908368 Energy: 1.1826578577388598 Energy: 1.3166265706481195 Energy: 1.2267803898098626 Energy: 1.1826578577346665 Energy: 1.316626570650216 Energy: 1.2267803891601974 Energy: 1.182657857732608 Energy: 1.297202850837832 Energy: 1.2382531555615515 Energy: 1.1925946108816625 Energy: 1.2972028508398905 Energy: 1.2191455819497998 Energy: 1.2036619318760267 Energy: 1.297202850837832 Energy: 1.238253155563648 Energy: 1.1925946108795658 Energy: 1.2972028508357352 Energy: 1.26888289923296 Energy: 1.1474609637211677 Energy: 1.225372185844068 Energy: 1.2688828965210803 Energy: 1.1474609637232644 Energy: 1.225372185844068 Energy: 1.2688828998595993 Energy: 1.1474609637253612 Energy: 1.225372185844068 Energy: 1.2688828994823884 Energy: 1.2275950531899429 Energy: 1.4428719435115338 Energy: 1.226717401348163 Energy: 1.2275950531899429 Energy: 1.4428719435115338 Energy: 1.2267174013439697 Energy: 1.2275950531899429 Energy: 1.4428719435136304 Energy: 1.2267174013439697 Energy: 1.2275950531899429 Energy: 1.2716928124798983 Energy: 1.1485826680948226 Energy: 1.3230948741315003 Energy: 1.2716928124798983 Energy: 1.1476177971581214 Energy: 1.323094874133597 Energy: 1.2716928124819948 Energy: 1.1485826680969193 Energy: 1.323094874133597 Energy: 1.2716928124798983 Energy: 1.2613629183409207 Energy: 1.1757495489891978 Energy: 1.3015175800963117 Energy: 1.2613629183409207 Energy: 1.1757495489891978 Energy: 1.3015175800963117 Energy: 1.2613629183409207 Energy: 1.1757495489912944 Energy: 1.3015175800984085 Energy: 1.2613629183409207 Energy: 1.3314773403126547 Energy: 1.2087562335691167 Energy: 1.170697697138318 Energy: 1.3314773403105582 Energy: 1.2087562335670199 Energy: 1.1701986761715724 Energy: 1.3314773403105582 Energy: 1.2087562335649233 Energy: 1.170697697138318 Energy: 1.3314773403126547 Energy: 1.1437899525574506 Energy: 1.1490104802720325 Energy: 1.2868544853029875 Energy: 1.1437899525553539 Energy: 1.149010480274129 Energy: 1.2868544853071808 Energy: 1.1437899525574506 Energy: 1.1490104802762258 Energy: 1.2868544853050843 Energy: 1.1437899525595472 Energy: 1.1974298611288015 Energy: 1.2782321063228859 Energy: 1.2934564581157295 Energy: 1.2393648127703782 Energy: 1.2782321063249826 Energy: 1.2934564581157295 Energy: 1.1974298623107933 Energy: 1.2782321063228859 Energy: 1.2934564581157295 Energy: 1.2393648127703782 minimum gb energy = 1.1374339836245582 eV minimum distance = 2.24174697345071 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 1.1303386365257662 Energy: 1.2571835291125166 Energy: 1.2569401542035639 Energy: 1.1303386365257662 Energy: 1.2571835291117528 Energy: 1.2569401541890508 Energy: 1.1303386365257662 Energy: 1.2571835291117528 Energy: 1.256940154187523 Energy: 1.1303386365242387 Energy: 1.2686902965929274 Energy: 1.108908063768105 Energy: 1.1116158155462528 Energy: 1.2686902966349394 Energy: 1.108908063768105 Energy: 1.1116158155470166 Energy: 1.2686902966013298 Energy: 1.108908063768105 Energy: 1.1116158155462528 Energy: 1.2686902966425782 Energy: 1.1918640234909705 Energy: 1.094820731142763 Energy: 1.272450592131537 Energy: 1.1918640234917346 Energy: 1.094820731142763 Energy: 1.2724505921307732 Energy: 1.1918640234924984 Energy: 1.094820731142763 Energy: 1.272450592131537 Energy: 1.1918640234902067 Energy: 1.2290398209236586 Energy: 1.304127444624752 Energy: 1.1564489938529015 Energy: 1.2290398209137283 Energy: 1.3041274446194053 Energy: 1.1564489938551932 Energy: 1.2290398209137283 Energy: 1.304127444625516 Energy: 1.1564489938551932 Energy: 1.229039820919839 Energy: 1.2697365643260798 Energy: 1.1212840818726888 Energy: 1.3600741066381061 Energy: 1.2697365643268437 Energy: 1.1212840818726888 Energy: 1.360074106637342 Energy: 1.2697365643268437 Energy: 1.1212840818726888 Energy: 1.360074106637342 Energy: 1.2697365643268437 Energy: 1.2092622657102499 Energy: 1.28006881226864 Energy: 1.1089014378920916 Energy: 1.209262265714069 Energy: 1.28006881226864 Energy: 1.1089014378913278 Energy: 1.2092622657041388 Energy: 1.2800688122694037 Energy: 1.1089014378920916 Energy: 1.2092622657209435 Energy: 1.2661821364369956 Energy: 1.1441698378711156 Energy: 1.095119238376615 Energy: 1.2661821364369956 Energy: 1.1441698378711156 Energy: 1.095119238376615 Energy: 1.1497024218815828 Energy: 1.1441698378711156 Energy: 1.0951192383773791 Energy: 1.2461438665604334 Energy: 1.2062946877916387 Energy: 1.3255938817234698 Energy: 1.212542732283448 Energy: 1.2062946877916387 Energy: 1.3255938817234698 Energy: 1.2125427322910172 Energy: 1.2062946877916387 Energy: 1.3255938817234698 Energy: 1.212542732284212 Energy: 1.2062946877916387 Energy: 1.4086222480505433 Energy: 1.1224902842421942 Energy: 1.121835829143308 Energy: 1.408622248049779 Energy: 1.1224902842421942 Energy: 1.1218358291410164 Energy: 1.408622248049779 Energy: 1.1224902842421942 Energy: 1.1218358291440718 Energy: 1.4086222480528345 Energy: 1.2332432160158409 Energy: 1.2217389327096349 Energy: 1.3530849026163727 Energy: 1.233243216014313 Energy: 1.221738932708871 Energy: 1.3530849026163727 Energy: 1.2332432160158409 Energy: 1.221738932708871 Energy: 1.3530849026171365 Energy: 1.2332432160150766 Energy: 1.2258601688261959 Energy: 1.2277014054916222 Energy: 1.1476659297313456 Energy: 1.2258601688261959 Energy: 1.2277014054931497 Energy: 1.1476659297313456 Energy: 1.2258601688269595 Energy: 1.2277014054931497 Energy: 1.1476659297313456 Energy: 1.2258601688261959 Energy: 1.202865769574489 Energy: 1.1060332438097715 Energy: 1.2280848854873747 Energy: 1.202865769574489 Energy: 1.1060332438082439 Energy: 1.2280848854873747 Energy: 1.2028657695760168 Energy: 1.1060332438082439 Energy: 1.2280848854873747 Energy: 1.202865769575253 Energy: 1.1209130879082834 Energy: 1.3734629171248898 Energy: 1.1218041347647891 Energy: 1.1209130879075888 Energy: 1.3734629171248898 Energy: 1.1218041347655532 Energy: 1.1209130879075888 Energy: 1.3734629171248898 Energy: 1.1218041347663168 Energy: 1.1209130879075888 Energy: 1.2125556558245907 Energy: 1.1080930407373246 Energy: 1.215322160020143 Energy: 1.2125556558253543 Energy: 1.1080930407373246 Energy: 1.2153221600209068 Energy: 1.2125556558253543 Energy: 1.1080930407373246 Energy: 1.215322160020143 Energy: 1.2125556558253543 minimum gb energy = 1.094820731142763 eV minimum distance = 2.24977875924024 Angstroms sigma value = 33