# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Ahn-H-H-Hur-J-Xu-G-Ko-W-S--Mg-Sc # implementation = 2026--Ahn-H-H--Mg-Sc--LAMMPS--ipr1 # composition = MgSc3 # 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 2026-08-31 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.847691257e+02 nan nan 0.92 1.760475393e+02 nan nan 0.94 1.676971397e+02 nan nan 0.96 1.597032718e+02 nan nan 0.98 1.520518144e+02 1.559846266e+02 nan 1.00 1.447291621e+02 1.494249836e+02 nan 1.02 1.377222096e+02 1.431120453e+02 1.692687912e+02 1.04 1.310183344e+02 1.370372580e+02 1.619560648e+02 1.06 1.246053813e+02 1.311923410e+02 1.549209925e+02 1.08 1.184716468e+02 1.255692789e+02 1.481535397e+02 1.10 1.126058643e+02 1.201603135e+02 1.416440910e+02 1.12 1.069971888e+02 1.149579368e+02 1.353834626e+02 1.14 1.016351833e+02 1.099548833e+02 1.293629105e+02 1.16 9.650980459e+01 1.051441229e+02 1.235741325e+02 1.18 9.161138973e+01 1.005188545e+02 1.180092641e+02 1.20 8.693064320e+01 9.607249878e+01 1.126608653e+02 1.22 8.245862410e+01 9.179869174e+01 1.075218991e+02 1.24 7.818673379e+01 8.769127854e+01 1.025857018e+02 1.26 7.410670396e+01 8.374430716e+01 9.784594596e+01 1.28 7.021058503e+01 7.995202234e+01 9.329659701e+01 1.30 6.649073488e+01 7.630885972e+01 8.893186633e+01 1.32 6.293980797e+01 7.280944013e+01 8.474616220e+01 1.34 5.955074471e+01 6.944856393e+01 8.073404145e+01 1.36 5.631676129e+01 6.622120567e+01 7.689016437e+01 1.38 5.323133967e+01 6.312250867e+01 7.320925468e+01 1.40 5.028821801e+01 6.014777995e+01 6.968606671e+01 1.42 4.748138137e+01 5.729248516e+01 6.631536089e+01 1.44 4.480505267e+01 5.455224371e+01 6.309188823e+01 1.46 4.225368399e+01 5.192282397e+01 6.001038402e+01 1.48 3.982194810e+01 4.940013869e+01 5.706557006e+01 1.50 3.750473036e+01 4.698024043e+01 5.425216449e+01 1.52 3.529712077e+01 4.465931723e+01 5.156489792e+01 1.54 3.319440636e+01 4.243368831e+01 4.899853402e+01 1.56 3.119206385e+01 4.029979993e+01 4.654789310e+01 1.58 2.928575246e+01 3.825422135e+01 4.420787689e+01 1.60 2.747130707e+01 3.629364092e+01 4.197349300e+01 1.62 2.574473157e+01 3.441486227e+01 3.983987787e+01 1.64 2.410219243e+01 3.261480060e+01 3.780231713e+01 1.66 2.254001249e+01 3.089047908e+01 3.585626281e+01 1.68 2.105466501e+01 2.923902537e+01 3.399734677e+01 1.70 1.964276785e+01 2.765766821e+01 3.222139054e+01 1.72 1.830107794e+01 2.614373414e+01 3.052441131e+01 1.74 1.702648589e+01 2.469464431e+01 2.890262461e+01 1.76 1.581601081e+01 2.330791134e+01 2.735244377e+01 1.78 1.466679529e+01 2.198113635e+01 2.587047684e+01 1.80 1.357610064e+01 2.071200600e+01 2.445352132e+01 1.82 1.254130217e+01 1.949828970e+01 2.309855712e+01 1.84 1.155988478e+01 1.833783680e+01 2.180273831e+01 1.86 1.062943862e+01 1.722857397e+01 2.056338400e+01 1.88 9.747654925e+00 1.616850261e+01 1.937796870e+01 1.90 8.912322034e+00 1.515569630e+01 1.824411244e+01 1.92 8.121321528e+00 1.418829842e+01 1.715957102e+01 1.94 7.372624523e+00 1.326451978e+01 1.612222638e+01 1.96 6.664288093e+00 1.238263632e+01 1.513007737e+01 1.98 5.994451838e+00 1.154098691e+01 1.418123102e+01 2.00 5.361334568e+00 1.073797119e+01 1.327389432e+01 2.02 4.763231125e+00 9.972047539e+00 1.240636656e+01 2.04 4.198509312e+00 9.241731012e+00 1.157703231e+01 2.06 3.665606954e+00 8.545591421e+00 1.078435492e+01 2.08 3.163029054e+00 7.882251442e+00 1.002687064e+01 2.10 2.689345073e+00 7.250384791e+00 9.303183276e+00 2.12 2.243186305e+00 6.648714455e+00 8.611959293e+00 2.14 1.823243353e+00 6.076010984e+00 7.951923491e+00 2.16 1.428263711e+00 5.531090831e+00 7.321855028e+00 2.18 1.057049427e+00 5.012814757e+00 6.720583890e+00 2.20 7.084548705e-01 4.520086274e+00 6.146987687e+00 2.22 3.813845730e-01 4.051850146e+00 5.599988787e+00 2.24 7.479116450e-02 3.607090944e+00 5.078551725e+00 2.26 -2.123266164e-01 3.184831638e+00 4.581680875e+00 2.28 -4.809258313e-01 2.784132238e+00 4.108418337e+00 2.30 -7.319211758e-01 2.404088489e+00 3.657842034e+00 2.32 -9.661867424e-01 2.043830593e+00 3.229063975e+00 2.34 -1.184557712e+00 1.702521990e+00 2.821228674e+00 2.36 -1.387831979e+00 1.379358166e+00 2.433511709e+00 2.38 -1.576771712e+00 1.073565510e+00 2.065118386e+00 2.40 -1.752104854e+00 7.844002049e-01 1.715282527e+00 2.42 -1.914526557e+00 5.111471561e-01 1.383265325e+00 2.44 -2.064700565e+00 2.531189561e-01 1.068354298e+00 2.46 -2.203260543e+00 9.654887351e-03 7.698623027e-01 2.48 -2.330811341e+00 -2.198800469e-01 4.871266106e-01 2.50 -2.447930225e+00 -4.360960551e-01 2.195080392e-01 2.52 -2.555168041e+00 -6.395794570e-01 -3.360986625e-02 2.54 -2.653050343e+00 -8.308935575e-01 -2.728216155e-01 2.56 -2.742078471e+00 -1.010579485e+00 -4.987005114e-01 2.58 -2.822730585e+00 -1.179157004e+00 -7.117993570e-01 2.60 -2.895462660e+00 -1.337125302e+00 -9.126511353e-01 2.62 -2.960709436e+00 -1.484963740e+00 -1.101769655e+00 2.64 -3.018885334e+00 -1.623132591e+00 -1.279650175e+00 2.66 -3.070385327e+00 -1.752073742e+00 -1.446770011e+00 2.68 -3.115585786e+00 -1.872211372e+00 -1.603589109e+00 2.70 -3.154845284e+00 -1.983952617e+00 -1.750550608e+00 2.72 -3.188505363e+00 -2.087688195e+00 -1.888081387e+00 2.74 -3.216891281e+00 -2.183793027e+00 -2.016592583e+00 2.76 -3.240312720e+00 -2.272626820e+00 -2.136480106e+00 2.78 -3.259064464e+00 -2.354534642e+00 -2.248125131e+00 2.80 -3.273427052e+00 -2.429847471e+00 -2.351894577e+00 2.82 -3.283667405e+00 -2.498882722e+00 -2.448141574e+00 2.84 -3.290039422e+00 -2.561944762e+00 -2.537205909e+00 2.86 -3.292784556e+00 -2.619325403e+00 -2.619414476e+00 2.88 -3.292132363e+00 -2.671304376e+00 -2.695081692e+00 2.90 -3.288301028e+00 -2.718149791e+00 -2.764509918e+00 2.92 -3.281497868e+00 -2.760118578e+00 -2.827989857e+00 2.94 -3.271919820e+00 -2.797456917e+00 -2.885800949e+00 2.96 -3.259753900e+00 -2.830400646e+00 -2.938211751e+00 2.98 -3.245177648e+00 -2.859175658e+00 -2.985480304e+00 3.00 -3.228359549e+00 -2.883998282e+00 -3.027854491e+00 3.02 -3.209459443e+00 -2.905075656e+00 -3.065572390e+00 3.04 -3.188628915e+00 -2.922606077e+00 -3.098862606e+00 3.06 -3.166011662e+00 -2.936779343e+00 -3.127944605e+00 3.08 -3.141743853e+00 -2.947777087e+00 -3.153029027e+00 3.10 -3.115954471e+00 -2.955773090e+00 -3.174318002e+00 3.12 -3.088765636e+00 -2.960933589e+00 -3.192005441e+00 3.14 -3.060292919e+00 -2.963417572e+00 -3.206277335e+00 3.16 -3.030645643e+00 -2.963377060e+00 -3.217312033e+00 3.18 -2.999927162e+00 -2.960957384e+00 -3.225280514e+00 3.20 -2.968235142e+00 -2.956297444e+00 -3.230346656e+00 3.22 -2.935661817e+00 -2.949529965e+00 -3.232667490e+00 3.24 -2.902294240e+00 -2.940781740e+00 -3.232393446e+00 3.26 -2.868214524e+00 -2.930173870e+00 -3.229668600e+00 3.28 -2.833500066e+00 -2.917821980e+00 -3.224630903e+00 3.30 -2.798223768e+00 -2.903836448e+00 -3.217412403e+00 3.32 -2.762454245e+00 -2.888322609e+00 -3.208139473e+00 3.34 -2.726256022e+00 -2.871380956e+00 -3.196933012e+00 3.36 -2.689689728e+00 -2.853107337e+00 -3.183908656e+00 3.38 -2.652812273e+00 -2.833593143e+00 -3.169176970e+00 3.40 -2.615677022e+00 -2.812925483e+00 -3.152843645e+00 3.42 -2.578333964e+00 -2.791187362e+00 -3.135009678e+00 3.44 -2.540829864e+00 -2.768457845e+00 -3.115771549e+00 3.46 -2.503208418e+00 -2.744812217e+00 -3.095221399e+00 3.48 -2.465510393e+00 -2.720322139e+00 -3.073253917e+00 3.50 -2.427773767e+00 -2.695055796e+00 -3.045338553e+00 3.52 -2.390033856e+00 -2.669078034e+00 -3.000974299e+00 3.54 -2.352323441e+00 -2.642450507e+00 -2.960688812e+00 3.56 -2.314672881e+00 -2.615231799e+00 -2.936643963e+00 3.58 -2.277110234e+00 -2.587477558e+00 -2.911704358e+00 3.60 -2.239661355e+00 -2.559240611e+00 -2.885936822e+00 3.62 -2.202350003e+00 -2.530571087e+00 -2.859405029e+00 3.64 -2.165197938e+00 -2.501516527e+00 -2.832169633e+00 3.66 -2.128225011e+00 -2.472121989e+00 -2.804288383e+00 3.68 -2.091449251e+00 -2.442430159e+00 -2.775816238e+00 3.70 -2.054886951e+00 -2.412481441e+00 -2.746805476e+00 3.72 -2.018552746e+00 -2.382314063e+00 -2.717305802e+00 3.74 -1.982459685e+00 -2.351964160e+00 -2.687364452e+00 3.76 -1.946619308e+00 -2.321465867e+00 -2.657026287e+00 3.78 -1.911041710e+00 -2.290851405e+00 -2.626333891e+00 3.80 -1.875735606e+00 -2.260151157e+00 -2.595327662e+00 3.82 -1.840708394e+00 -2.229393750e+00 -2.564045899e+00 3.84 -1.805966211e+00 -2.198606130e+00 -2.532524889e+00 3.86 -1.771513995e+00 -2.167813632e+00 -2.500798986e+00 3.88 -1.737355530e+00 -2.137040048e+00 -2.468900689e+00 3.90 -1.703493508e+00 -2.106307697e+00 -2.436860722e+00 3.92 -1.669929568e+00 -2.075637484e+00 -2.404708100e+00 3.94 -1.636664356e+00 -2.045048964e+00 -2.372470204e+00 3.96 -1.603697561e+00 -2.014560398e+00 -2.340172847e+00 3.98 -1.571027971e+00 -1.984188807e+00 -2.307840337e+00 4.00 -1.538653516e+00 -1.953950030e+00 -2.275495540e+00 4.02 -1.504511118e+00 -1.923858773e+00 -2.243159941e+00 4.04 -1.441010443e+00 -1.893928655e+00 -2.210853697e+00 4.06 -1.284336501e+00 -1.864172259e+00 -2.178595701e+00 4.08 -9.448967636e-01 -1.834601172e+00 -2.146403624e+00 4.10 -9.081069518e-01 -1.805226034e+00 -2.114293975e+00 4.12 -8.874429210e-01 -1.776056572e+00 -2.082282146e+00 4.14 -8.670122892e-01 -1.747101644e+00 -2.050382459e+00 4.16 -8.468180579e-01 -1.718369275e+00 -2.018608214e+00 4.18 -8.268630481e-01 -1.689866689e+00 -1.986971728e+00 4.20 -8.071499173e-01 -1.661600350e+00 -1.955484384e+00 4.22 -7.876811742e-01 -1.633575987e+00 -1.924156663e+00 4.24 -7.684591931e-01 -1.605798630e+00 -1.892998192e+00 4.26 -7.494862275e-01 -1.577811365e+00 -1.862017772e+00 4.28 -7.307644216e-01 -1.540257135e+00 -1.831223423e+00 4.30 -7.122958218e-01 -1.466337826e+00 -1.800622413e+00 4.32 -6.940823864e-01 -1.341063746e+00 -1.770221294e+00 4.34 -6.761259941e-01 -1.285113966e+00 -1.740025935e+00 4.36 -6.584284520e-01 -1.262260451e+00 -1.710041552e+00 4.38 -6.409915019e-01 -1.239541453e+00 -1.680272738e+00 4.40 -6.234289282e-01 -1.216956699e+00 -1.650723498e+00 4.42 -5.991726763e-01 -1.194505575e+00 -1.621397270e+00 4.44 -5.521635892e-01 -1.172187173e+00 -1.592296959e+00 4.46 -4.415849431e-01 -1.150000337e+00 -1.563424962e+00 4.48 -3.426626313e-01 -1.127943711e+00 -1.534783196e+00 4.50 -3.372923708e-01 -1.106015793e+00 -1.506373126e+00 4.52 -3.319751581e-01 -1.084214998e+00 -1.478195785e+00 4.54 -3.267119478e-01 -1.062539717e+00 -1.450251808e+00 4.56 -3.215036008e-01 -1.040988392e+00 -1.422541453e+00 4.58 -3.163508893e-01 -1.019559589e+00 -1.395064628e+00 4.60 -3.112545011e-01 -9.982520802e-01 -1.367820914e+00 4.62 -3.062150440e-01 -9.770649343e-01 -1.340809595e+00 4.64 -3.012330495e-01 -9.559976089e-01 -1.314029682e+00 4.66 -2.963089772e-01 -9.350500509e-01 -1.287479939e+00 4.68 -2.914432182e-01 -9.142228006e-01 -1.261158911e+00 4.70 -2.866360988e-01 -8.935170999e-01 -1.235064950e+00 4.72 -2.818878839e-01 -8.729350026e-01 -1.209196243e+00 4.74 -2.771987802e-01 -8.524794850e-01 -1.183550843e+00 4.76 -2.725689393e-01 -8.321545541e-01 -1.158126695e+00 4.78 -2.679984607e-01 -8.119653514e-01 -1.132921672e+00 4.80 -2.634873947e-01 -7.919182479e-01 -1.107933600e+00 4.82 -2.590357450e-01 -7.720209268e-01 -1.083160298e+00 4.84 -2.546434716e-01 -7.522824500e-01 -1.058599606e+00 4.86 -2.503104928e-01 -7.327133028e-01 -1.034249421e+00 4.88 -2.460366880e-01 -7.133254138e-01 -1.010107739e+00 4.90 -2.418218996e-01 -6.941321434e-01 -9.861726865e-01 4.92 -2.370568464e-01 -6.734384200e-01 -9.600585530e-01 4.94 -2.240567777e-01 -6.299171584e-01 -9.018171579e-01 4.96 -1.835480182e-01 -5.109705351e-01 -7.364679265e-01 4.98 -9.524874847e-02 -2.628611690e-01 -3.834443085e-01 5.00 -1.457209773e-24 -7.526749278e-24 -2.332058578e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 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