# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = Al2NbNi # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 4.681260431e+05 4.681260431e+05 1.18 4.365747579e+05 4.365747579e+05 1.20 4.071001559e+05 4.071001559e+05 1.22 3.795351529e+05 3.795351529e+05 1.24 3.537284491e+05 3.537284491e+05 1.26 3.295430074e+05 3.295430074e+05 1.28 3.068545574e+05 3.068545574e+05 1.30 2.855496916e+05 2.855496916e+05 1.32 2.655247190e+05 2.655247190e+05 1.34 2.466850000e+05 2.466850000e+05 1.36 2.289441687e+05 2.289441687e+05 1.38 2.122232994e+05 2.122232994e+05 1.40 1.964502795e+05 1.964502795e+05 1.42 1.815593237e+05 1.815593237e+05 1.44 1.674903575e+05 1.674903575e+05 1.46 1.541880427e+05 1.541880427e+05 1.48 1.416013111e+05 1.416013111e+05 1.50 1.296831211e+05 1.296831211e+05 1.52 1.183902867e+05 1.183902867e+05 1.54 1.076831323e+05 1.076831323e+05 1.56 9.752487704e+04 9.752487704e+04 1.58 8.788128614e+04 8.788128614e+04 1.60 7.872049606e+04 7.872049606e+04 1.62 7.001283304e+04 7.001283304e+04 1.64 6.173070779e+04 6.173070779e+04 1.66 5.385334807e+04 5.385334807e+04 1.68 4.649752346e+04 4.649752346e+04 1.70 3.966391170e+04 3.966391170e+04 1.72 3.328554471e+04 3.328554471e+04 1.74 2.730773627e+04 2.730773627e+04 1.76 2.168548926e+04 2.168548926e+04 1.78 1.677504459e+04 1.677504459e+04 1.80 1.295387213e+04 1.295387213e+04 1.82 9.985744007e+03 9.985744007e+03 1.84 7.682641805e+03 7.682641805e+03 1.86 5.897810450e+03 5.897810450e+03 1.88 4.516624222e+03 4.516624222e+03 1.90 3.449549209e+03 3.449549209e+03 1.92 2.626673403e+03 2.626673403e+03 1.94 1.993431293e+03 1.993431293e+03 1.96 1.507244291e+03 1.507244291e+03 1.98 1.134921487e+03 1.134921487e+03 2.00 8.506126024e+02 8.506126024e+02 2.02 6.342040698e+02 6.342040698e+02 2.04 4.700638913e+02 4.700638913e+02 2.06 3.460773190e+02 3.460773190e+02 2.08 2.528731406e+02 2.528731406e+02 2.10 1.831626675e+02 1.831626675e+02 2.12 1.313133423e+02 1.313133423e+02 2.14 9.298386749e+01 9.298386749e+01 2.16 6.483891384e+01 6.483891384e+01 2.18 4.432466384e+01 4.432466384e+01 2.20 2.949388813e+01 2.949388813e+01 2.22 1.886721702e+01 1.886721702e+01 2.24 1.132633204e+01 1.132633204e+01 2.26 6.030912199e+00 6.030912199e+00 2.28 2.353426272e+00 2.353426272e+00 2.30 -1.711360499e-01 -1.711360499e-01 2.32 -1.884202297e+00 -1.884202297e+00 2.34 -3.033834200e+00 -3.033834200e+00 2.36 -3.798083799e+00 -3.798083799e+00 2.38 -4.302915382e+00 -4.302915382e+00 2.40 -4.635946948e+00 -4.635946948e+00 2.42 -4.856922668e+00 -4.856922668e+00 2.44 -5.005563950e+00 -5.005563950e+00 2.46 -5.107410306e+00 -5.107410306e+00 2.48 -5.178352031e+00 -5.178352031e+00 2.50 -5.228070879e+00 -5.228070879e+00 2.52 -5.262398558e+00 -5.262398558e+00 2.54 -5.284910029e+00 -5.284910029e+00 2.56 -5.298051588e+00 -5.298051588e+00 2.58 -5.303735741e+00 -5.303735741e+00 2.60 -5.303353501e+00 -5.303353501e+00 2.62 -5.297804860e+00 -5.297804860e+00 2.64 -5.287791231e+00 -5.287791231e+00 2.66 -5.273702103e+00 -5.273702103e+00 2.68 -5.255444476e+00 -5.255444476e+00 2.70 -5.232611735e+00 -5.232611735e+00 2.72 -5.204720914e+00 -5.204720914e+00 2.74 -5.171666758e+00 -5.171666758e+00 2.76 -5.134688201e+00 -5.134688201e+00 2.78 -5.095687389e+00 -5.095687389e+00 2.80 -5.055973237e+00 -5.055973237e+00 2.82 -5.016221900e+00 -5.016221900e+00 2.84 -4.976660300e+00 -4.976660300e+00 2.86 -4.937201967e+00 -4.937201967e+00 2.88 -4.897725926e+00 -4.897725926e+00 2.90 -4.858191909e+00 -4.858191909e+00 2.92 -4.818593836e+00 -4.818593836e+00 2.94 -4.778929815e+00 -4.778929815e+00 2.96 -4.739197936e+00 -4.739197936e+00 2.98 -4.699395346e+00 -4.699395346e+00 3.00 -4.659570459e+00 -4.659570459e+00 3.02 -4.619923073e+00 -4.619923073e+00 3.04 -4.580692382e+00 -4.580692382e+00 3.06 -4.541963263e+00 -4.541963263e+00 3.08 -4.503673874e+00 -4.503673874e+00 3.10 -4.465652190e+00 -4.465652190e+00 3.12 -4.427690599e+00 -4.427690599e+00 3.14 -4.389643092e+00 -4.389643092e+00 3.16 -4.351383821e+00 -4.351383821e+00 3.18 -4.312673457e+00 -4.312673457e+00 3.20 -4.273192783e+00 -4.273192783e+00 3.22 -4.232607019e+00 -4.232607019e+00 3.24 -4.190616979e+00 -4.190616979e+00 3.26 -4.146997526e+00 -4.146997526e+00 3.28 -4.101631872e+00 -4.101631872e+00 3.30 -4.054552207e+00 -4.054552207e+00 3.32 -4.005949241e+00 -4.005949241e+00 3.34 -3.956151687e+00 -3.956151687e+00 3.36 -3.905577810e+00 -3.905577810e+00 3.38 -3.854654776e+00 -3.854654776e+00 3.40 -3.803700434e+00 -3.803700434e+00 3.42 -3.752814071e+00 -3.752814071e+00 3.44 -3.701995671e+00 -3.701995671e+00 3.46 -3.651252193e+00 -3.651252193e+00 3.48 -3.600600213e+00 -3.600600213e+00 3.50 -3.550063244e+00 -3.550063244e+00 3.52 -3.499668495e+00 -3.499668495e+00 3.54 -3.449444133e+00 -3.449444133e+00 3.56 -3.399417357e+00 -3.399417357e+00 3.58 -3.349612650e+00 -3.349612650e+00 3.60 -3.300050511e+00 -3.300050511e+00 3.62 -3.250746976e+00 -3.250746976e+00 3.64 -3.201714145e+00 -3.201714145e+00 3.66 -3.152962017e+00 -3.152962017e+00 3.68 -3.104501878e+00 -3.104501878e+00 3.70 -3.056349570e+00 -3.056349570e+00 3.72 -3.008520727e+00 -3.008520727e+00 3.74 -2.961026843e+00 -2.961026843e+00 3.76 -2.913875139e+00 -2.913875139e+00 3.78 -2.867068758e+00 -2.867068758e+00 3.80 -2.820607091e+00 -2.820607091e+00 3.82 -2.774486217e+00 -2.774486217e+00 3.84 -2.728699408e+00 -2.728699408e+00 3.86 -2.683237644e+00 -2.683237644e+00 3.88 -2.638090081e+00 -2.638090081e+00 3.90 -2.593244406e+00 -2.593244406e+00 3.92 -2.548686984e+00 -2.548686984e+00 3.94 -2.504402734e+00 -2.504402734e+00 3.96 -2.460374611e+00 -2.460374611e+00 3.98 -2.416582606e+00 -2.416582606e+00 4.00 -2.373002668e+00 -2.373002668e+00 4.02 -2.329611187e+00 -2.329611187e+00 4.04 -2.286391733e+00 -2.286391733e+00 4.06 -2.243337074e+00 -2.243337074e+00 4.08 -2.200450335e+00 -2.200450335e+00 4.10 -2.157745759e+00 -2.157745759e+00 4.12 -2.115248963e+00 -2.115248963e+00 4.14 -2.072996588e+00 -2.072996588e+00 4.16 -2.031035233e+00 -2.031035233e+00 4.18 -1.989418678e+00 -1.989418678e+00 4.20 -1.948198730e+00 -1.948198730e+00 4.22 -1.907416155e+00 -1.907416155e+00 4.24 -1.867094435e+00 -1.867094435e+00 4.26 -1.827240380e+00 -1.827240380e+00 4.28 -1.787854483e+00 -1.787854483e+00 4.30 -1.748933657e+00 -1.748933657e+00 4.32 -1.710471760e+00 -1.710471760e+00 4.34 -1.672460102e+00 -1.672460102e+00 4.36 -1.634887938e+00 -1.634887938e+00 4.38 -1.597742953e+00 -1.597742953e+00 4.40 -1.561011737e+00 -1.561011737e+00 4.42 -1.524680241e+00 -1.524680241e+00 4.44 -1.488734228e+00 -1.488734228e+00 4.46 -1.453159699e+00 -1.453159699e+00 4.48 -1.417943313e+00 -1.417943313e+00 4.50 -1.383072782e+00 -1.383072782e+00 4.52 -1.348537246e+00 -1.348537246e+00 4.54 -1.314327628e+00 -1.314327628e+00 4.56 -1.280436956e+00 -1.280436956e+00 4.58 -1.246860667e+00 -1.246860667e+00 4.60 -1.213596863e+00 -1.213596863e+00 4.62 -1.180646548e+00 -1.180646548e+00 4.64 -1.148013813e+00 -1.148013813e+00 4.66 -1.115705973e+00 -1.115705973e+00 4.68 -1.083733670e+00 -1.083733670e+00 4.70 -1.052110910e+00 -1.052110910e+00 4.72 -1.020855034e+00 -1.020855034e+00 4.74 -9.899866445e-01 -9.899866445e-01 4.76 -9.595294444e-01 -9.595294444e-01 4.78 -9.295100059e-01 -9.295100059e-01 4.80 -8.999574537e-01 -8.999574537e-01 4.82 -8.709030583e-01 -8.709030583e-01 4.84 -8.423797319e-01 -8.423797319e-01 4.86 -8.144214192e-01 -8.144214192e-01 4.88 -7.870623847e-01 -7.870623847e-01 4.90 -7.603364205e-01 -7.603364205e-01 4.92 -7.342757684e-01 -7.342757684e-01 4.94 -7.089100551e-01 -7.089100551e-01 4.96 -6.842652522e-01 -6.842652522e-01 4.98 -6.603619059e-01 -6.603619059e-01 5.00 -6.372138268e-01 -6.372138268e-01 5.02 -6.148264844e-01 -6.148264844e-01 5.04 -5.931944926e-01 -5.931944926e-01 5.06 -5.723005665e-01 -5.723005665e-01 5.08 -5.521118773e-01 -5.521118773e-01 5.10 -5.325785543e-01 -5.325785543e-01 5.12 -5.136327203e-01 -5.136327203e-01 5.14 -4.951945198e-01 -4.951945198e-01 5.16 -4.771919244e-01 -4.771919244e-01 5.18 -4.595556955e-01 -4.595556955e-01 5.20 -4.422201181e-01 -4.422201181e-01 5.22 -4.251371321e-01 -4.251371321e-01 5.24 -4.082614781e-01 -4.082614781e-01 5.26 -3.914867115e-01 -3.914867115e-01 5.28 -3.748344793e-01 -3.748344793e-01 5.30 -3.583575310e-01 -3.583575310e-01 5.32 -3.420902754e-01 -3.420902754e-01 5.34 -3.260853241e-01 -3.260853241e-01 5.36 -3.103278962e-01 -3.103278962e-01 5.38 -2.946389731e-01 -2.946389731e-01 5.40 -2.788904286e-01 -2.788904286e-01 5.42 -2.630467192e-01 -2.630467192e-01 5.44 -2.470826813e-01 -2.470826813e-01 5.46 -2.308857512e-01 -2.308857512e-01 5.48 -2.147451381e-01 -2.147451381e-01 5.50 -1.989480855e-01 -1.989480855e-01 5.52 -1.838506470e-01 -1.838506470e-01 5.54 -1.694094199e-01 -1.694094199e-01 5.56 -1.551787014e-01 -1.551787014e-01 5.58 -1.410240042e-01 -1.410240042e-01 5.60 -1.269672370e-01 -1.269672370e-01 5.62 -1.129931906e-01 -1.129931906e-01 5.64 -9.877594484e-02 -9.877594484e-02 5.66 -8.437285986e-02 -8.437285986e-02 5.68 -7.010253082e-02 -7.010253082e-02 5.70 -5.623385005e-02 -5.623385005e-02 5.72 -4.300656365e-02 -4.300656365e-02 5.74 -3.076785856e-02 -3.076785856e-02 5.76 -1.974157880e-02 -1.974157880e-02 5.78 -1.003137272e-02 -1.003137272e-02 5.80 -1.659088105e-03 -1.659088105e-03 5.82 5.407345773e-03 5.407345773e-03 5.84 1.123403945e-02 1.123403945e-02 5.86 1.590726949e-02 1.590726949e-02 5.88 1.952403539e-02 1.952403539e-02 5.90 2.218582161e-02 2.218582161e-02 5.92 2.399462357e-02 2.399462357e-02 5.94 2.505052628e-02 2.505052628e-02 5.96 2.545030743e-02 2.545030743e-02 5.98 2.528668176e-02 2.528668176e-02 6.00 2.464791584e-02 2.464791584e-02