Model name: model_name=Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_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=3.608429037034512 cohesive_energy=4.255447061354488 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: 0.018677759892823678 Energy: 0.35211903778942477 Energy: 0.35211903778942477 Energy: 0.018677759892823678 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Energy: 1.2437184639300756 Energy: 1.1618478419166052 Energy: 1.1911917817031148 Energy: 1.2437184639280405 Energy: 1.1618478419166052 Energy: 1.1964265377595003 Energy: 1.2437184639300756 Energy: 1.1618478419166052 Energy: 1.2039698020667886 Energy: 1.2437184639300756 Energy: 1.263564968735444 Energy: 1.2583476207203166 Energy: 1.161113274523114 Energy: 1.263564968735444 Energy: 1.2583476207203166 Energy: 1.161113274523114 Energy: 1.263564968735444 Energy: 1.2583476207203166 Energy: 1.161113274523114 Energy: 1.2635649687374788 Energy: 1.0738864688470489 Energy: 1.0846921080158758 Energy: 1.2262539625153814 Energy: 1.0738864688470489 Energy: 1.0846921080158758 Energy: 1.2262539625153814 Energy: 1.073886468849159 Energy: 1.0846921080158758 Energy: 1.2262539625153814 Energy: 1.0738864688470489 Energy: 1.2379200410110138 Energy: 1.1325039920772535 Energy: 1.1558723954035015 Energy: 1.2379200410089035 Energy: 1.1325039920772535 Energy: 1.1558723954056116 Energy: 1.2379200410089035 Energy: 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1.2966903459309937 Energy: 1.1843540247819093 Energy: 1.0779604247046328 Energy: 1.2966903459309937 Energy: 1.1843540247819093 Energy: 1.0779604247046328 Energy: 1.1071501080923265 Energy: 1.081066131378747 Energy: 1.2341599968321355 Energy: 1.1071501080923265 Energy: 1.081066131378747 Energy: 1.2341599968321355 Energy: 1.1071501080923265 Energy: 1.0810661313808574 Energy: 1.2341599968321355 Energy: 1.1071501080923265 Energy: 1.1884161560216984 Energy: 1.1298929908260242 Energy: 1.202226203193306 Energy: 1.1884161560216984 Energy: 1.129892990823914 Energy: 1.2022262031953406 Energy: 1.1884161560216984 Energy: 1.1298929908260242 Energy: 1.202226203193306 Energy: 1.1884161560216984 Energy: 1.1570004623741243 Energy: 1.1293953685426728 Energy: 1.2011490415899428 Energy: 1.1570004623761592 Energy: 1.1293953685426728 Energy: 1.2011490415919777 Energy: 1.1570004623720895 Energy: 1.1293953685426728 Energy: 1.2011490415919777 Energy: 1.1570004623741243 Energy: 1.1901289899211709 Energy: 1.1204167712877136 Energy: 1.221586942533652 Energy: 1.190128989919136 Energy: 1.1204167712877136 Energy: 1.2215869425316173 Energy: 1.1901289899232812 Energy: 1.1204167712877136 Energy: 1.221586942533652 Energy: 1.190128989914991 Energy: 1.1851096936106578 Energy: 1.1876165504647345 Energy: 1.2659790904891375 Energy: 1.1851096936085475 Energy: 1.1876165504626996 Energy: 1.2659790904891375 Energy: 1.1851096936085475 Energy: 1.1876165504626996 Energy: 1.2659790904891375 Energy: 1.1851096936085475 Energy: 1.147965692897997 Energy: 1.2601615450462282 Energy: 1.1687202427430303 Energy: 1.1479656928958868 Energy: 1.2601615450462282 Energy: 1.168720242745065 Energy: 1.147965692897997 Energy: 1.2601615450462282 Energy: 1.1687202427430303 Energy: 1.1479656928958868 Energy: 1.2142307574294935 Energy: 1.175046449253864 Energy: 1.2036303891113096 Energy: 1.2142307574316036 Energy: 1.175046449255899 Energy: 1.20363038911342 Energy: 1.2142307574294935 Energy: 1.175046449255899 Energy: 1.20363038911342 Energy: 1.2142307574294935 minimum gb energy = 1.0669836264600066 eV minimum distance = 2.23747168774498 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: 1.215303155416351 Energy: 1.1668816073743162 Energy: 1.166631221401221 Energy: 1.2153031554168585 Energy: 1.166881607374824 Energy: 1.166631221401452 Energy: 1.215303155416351 Energy: 1.166881607374593 Energy: 1.166631221401221 Energy: 1.2153031554168585 Energy: 1.2809074773734819 Energy: 1.1247065782231223 Energy: 1.2689987389974389 Energy: 1.2809074773739895 Energy: 1.1247065782228916 Energy: 1.2689987389974389 Energy: 1.2809074773732512 Energy: 1.1247065782231223 Energy: 1.2689987389974389 Energy: 1.2809074773734819 Energy: 1.1914211229214926 Energy: 1.112208998575774 Energy: 1.1530532560156834 Energy: 1.1914211229214926 Energy: 1.112208998575774 Energy: 1.153053256016422 Energy: 1.1914211229209848 Energy: 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1.166881607374824 Energy: 1.166631221401452 Energy: 1.2153031554168585 Energy: 1.2809074773744973 Energy: 1.1247065782231223 Energy: 1.2689987389974389 Energy: 1.280907477375005 Energy: 1.1247065782226149 Energy: 1.268998738997208 Energy: 1.280907477375005 Energy: 1.1247065782228916 Energy: 1.268998738997208 Energy: 1.2809074773739895 Energy: 1.1914211229214926 Energy: 1.1122089985752663 Energy: 1.1530532560177138 Energy: 1.1914211229217695 Energy: 1.1122089985755432 Energy: 1.1530532560174371 Energy: 1.191421122922 Energy: 1.1122089985747587 Energy: 1.1530532560184525 Energy: 1.191421122922 Energy: 1.2049567209128562 Energy: 1.1453410192241427 Energy: 1.4361602325689444 Energy: 1.2049567209131333 Energy: 1.1453410192238658 Energy: 1.4361602325687135 Energy: 1.2049567209128562 Energy: 1.1453410192243736 Energy: 1.4361602325687135 Energy: 1.2049567209131333 Energy: 1.3754842822221327 Energy: 1.123471537705107 Energy: 1.2806290984182038 Energy: 1.3754842822221327 Energy: 1.1234715377045992 Energy: 1.2806290984182038 Energy: 1.375484282221856 Energy: 1.12347153770483 Energy: 1.2806290984184807 Energy: 1.3754842822221327 Energy: 1.1492552306884087 Energy: 1.305559631965812 Energy: 0.9127985720977704 Energy: 1.1492552306879011 Energy: 1.305559631965812 Energy: 0.9127985720982782 Energy: 1.1492552306881778 Energy: 1.3055596319660425 Energy: 0.9127985720967552 Energy: 1.1492552306884087 Energy: 1.1241607013691144 Energy: 1.330629698026725 Energy: 1.2990853363089938 Energy: 1.1241607013688375 Energy: 1.3306296980282477 Energy: 1.2990853363095014 Energy: 1.1241607013686068 Energy: 1.330629698026494 Energy: 1.2990853363092247 Energy: 1.1241607013688375 Energy: 1.3153949942672298 Energy: 1.2553204877279514 Energy: 1.2555263826343528 Energy: 1.3153949942677376 Energy: 1.2553204877279514 Energy: 1.2555263826343528 Energy: 1.3153949942675067 Energy: 1.2553204877279514 Energy: 1.255526382634076 Energy: 1.3153949942675067 Energy: 1.1242109272894658 Energy: 1.2989825803852697 Energy: 1.3303172177339961 Energy: 1.1242109272894658 Energy: 1.2989825803855468 Energy: 1.3303172177342728 Energy: 1.124210927289743 Energy: 1.2989825803855468 Energy: 1.3303172177339961 Energy: 1.124210927289743 Energy: 1.1496711466960718 Energy: 0.9116765888234364 Energy: 1.3055513791180828 Energy: 1.1496711466960718 Energy: 0.9116765888239443 Energy: 1.3055513791180828 Energy: 1.1496711466963023 Energy: 0.9116765888234364 Energy: 1.3055513791175752 Energy: 1.1496711466960718 Energy: 1.3754223922584659 Energy: 1.2806967395712918 Energy: 1.1235316768952623 Energy: 1.3754223922584659 Energy: 1.2806967395715225 Energy: 1.1235316768950316 Energy: 1.3754223922584659 Energy: 1.2806967395715225 Energy: 1.1235316768952623 Energy: 1.3754223922582354 Energy: 1.2049835836913674 Energy: 1.4362982399874225 Energy: 1.14534395175203 Energy: 1.2049835836913674 Energy: 1.4362982399871456 Energy: 1.14534395175203 Energy: 1.2049835836913674 Energy: 1.4362982399871456 Energy: 1.14534395175203 Energy: 1.2049835836913674 minimum gb energy = 0.9116765888224212 eV minimum distance = 2.27898829775947 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.2792217099410543 Energy: 1.2813125970257604 Energy: 1.2813237693692936 Energy: 1.2792217099405956 Energy: 1.2813125970257604 Energy: 1.2813237693688349 Energy: 1.2792217099410543 Energy: 1.2813125970257604 Energy: 1.2813237693692936 Energy: 1.2792217099405956 Energy: 1.2769260300773333 Energy: 1.2792693209398578 Energy: 1.2801979052901122 Energy: 1.2769260300773333 Energy: 1.2792693209398578 Energy: 1.2801979052896537 Energy: 1.2769260300773333 Energy: 1.2792693209393988 Energy: 1.2801979052896537 Energy: 1.276926030078251 Energy: 1.279864736310679 Energy: 1.2799489496685843 Energy: 1.2410775988322953 Energy: 1.2798647363115965 Energy: 1.2799489496676668 Energy: 1.2410833825456957 Energy: 1.2798647363111377 Energy: 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1.1926224962844039 Energy: 1.187528796768129 Energy: 1.179303213444062 Energy: 1.1926224962864833 Energy: 1.1085587366966716 Energy: 1.1461015415280251 Energy: 1.3442984192480012 Energy: 1.108558736694592 Energy: 1.1461015415280251 Energy: 1.3442984192480012 Energy: 1.1085587366966716 Energy: 1.1461015415259455 Energy: 1.344298419250081 Energy: 1.1085587366966716 Energy: 1.157356903457969 Energy: 1.2500123545059154 Energy: 1.2448211892337047 Energy: 1.157356903457969 Energy: 1.2500123545059154 Energy: 1.2448211892337047 Energy: 1.157356903457969 Energy: 1.2500123545059154 Energy: 1.2448211892337047 Energy: 1.157356903457969 minimum gb energy = 1.1075910492060284 eV minimum distance = 2.23554941689253 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 1.04917782393841 Energy: 1.1438646244542885 Energy: 1.1439321437617738 Energy: 1.04917782393841 Energy: 1.1438646244535307 Energy: 1.1439321437617738 Energy: 1.04917782393841 Energy: 1.1438646244535307 Energy: 1.1439321437617738 Energy: 1.0491778239376524 Energy: 1.1375170545012403 Energy: 1.0254135987458581 Energy: 1.0300781324136825 Energy: 1.1375170545019975 Energy: 1.0254135987458581 Energy: 1.0300781324129251 Energy: 1.1375170545019975 Energy: 1.0254135987458581 Energy: 1.0300781324129251 Energy: 1.1375170545019975 Energy: 1.095808065539403 Energy: 1.0117065283701805 Energy: 1.2040307120154974 Energy: 1.095808065539403 Energy: 1.0117065283694227 Energy: 1.2040307120154974 Energy: 1.0958080655386455 Energy: 1.0117065283694227 Energy: 1.2040307120154974 Energy: 1.0958080655386455 Energy: 1.1552844371878512 Energy: 1.2782503540376848 Energy: 1.0241628314998314 Energy: 1.1552844371870936 Energy: 1.2782503540376848 Energy: 1.0241628314990738 Energy: 1.1552844371878512 Energy: 1.2782503540369272 Energy: 1.0241628314998314 Energy: 1.1552844371878512 Energy: 1.1830736757969722 Energy: 1.0548121703444069 Energy: 1.1906475770129898 Energy: 1.1830736757969722 Energy: 1.0548121703451643 Energy: 1.1906475770137472 Energy: 1.1830736757969722 Energy: 1.0548121703444069 Energy: 1.1906475770137472 Energy: 1.1830736757962144 Energy: 1.0370145104785116 Energy: 1.1434016258103998 Energy: 1.0246126301427234 Energy: 1.0370145104785116 Energy: 1.1434016258103998 Energy: 1.0246126301427234 Energy: 1.0370145104785116 Energy: 1.143401625809642 Energy: 1.0246126301427234 Energy: 1.0370145104800266 Energy: 1.2383588825069884 Energy: 1.1177406737065783 Energy: 1.0114755037128367 Energy: 1.1802699974503965 Energy: 1.0126139310708013 Energy: 1.0114755037135943 Energy: 1.1802699974503965 Energy: 1.0126139310700437 Energy: 1.0114755037128367 Energy: 1.1802699974503965 Energy: 1.021643396989979 Energy: 1.2219276953189533 Energy: 1.155483026059241 Energy: 1.0216433969892211 Energy: 1.2219276953181955 Energy: 1.1554830260599986 Energy: 1.0216433969892211 Energy: 1.2219276953189533 Energy: 1.1554830260607565 Energy: 1.021643396989979 Energy: 1.1765931856318699 Energy: 1.024892313843849 Energy: 1.0586562739367253 Energy: 1.1765931856318699 Energy: 1.024892313843849 Energy: 1.0586562739367253 Energy: 1.1765931856303544 Energy: 1.0248923138446069 Energy: 1.0586562739359677 Energy: 1.1765931856303544 Energy: 1.1725447882184403 Energy: 1.1411251514628613 Energy: 1.1685284038877712 Energy: 1.1725447882184403 Energy: 1.1411251514628613 Energy: 1.1685284038885289 Energy: 1.1725447882184403 Energy: 1.1411251514628613 Energy: 1.1685284038877712 Energy: 1.1725447882184403 Energy: 1.0753240619333162 Energy: 1.1044353570110697 Energy: 1.1193006012698552 Energy: 1.0753240619333162 Energy: 1.1044353570118275 Energy: 1.0297646294657503 Energy: 1.0753240619333162 Energy: 1.1044353570110697 Energy: 1.0297646294657503 Energy: 1.0753240619333162 Energy: 1.0888364500825394 Energy: 1.0175223611887954 Energy: 1.0740761701002712 Energy: 1.0888364500832968 Energy: 1.0175223611880375 Energy: 1.0740761701002712 Energy: 1.0888364500825394 Energy: 1.0175223611887954 Energy: 1.074076170101029 Energy: 1.0888364500832968 Energy: 1.0581907862976303 Energy: 1.2960256849597265 Energy: 1.0583419649654915 Energy: 1.0581907862961146 Energy: 1.2960256849597265 Energy: 1.0583419649654915 Energy: 1.0581907862968725 Energy: 1.2960256849604843 Energy: 1.0583419649662489 Energy: 1.0581907862961146 Energy: 1.116480526485396 Energy: 1.0873755455136607 Energy: 1.1550767554617596 Energy: 1.116480526485396 Energy: 1.0873755455136607 Energy: 1.1550767554610017 Energy: 1.116480526485396 Energy: 1.0873755455136607 Energy: 1.1550767554602444 Energy: 1.116480526485396 minimum gb energy = 1.0114755037128367 eV minimum distance = 2.20203810375683 Angstroms sigma value = 33