# 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 = Mg3Sc # 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 2.479623731e+02 nan nan 0.92 2.344784952e+02 nan nan 0.94 2.216882225e+02 nan nan 0.96 2.095570652e+02 nan nan 0.98 1.980521974e+02 2.456072858e+02 nan 1.00 1.871423805e+02 2.334017109e+02 nan 1.02 1.767978892e+02 2.217656080e+02 2.343254009e+02 1.04 1.669904412e+02 2.106734792e+02 2.234454050e+02 1.06 1.576931292e+02 2.001009296e+02 2.130319798e+02 1.08 1.488803569e+02 1.900246211e+02 2.030653100e+02 1.10 1.405277770e+02 1.804222278e+02 1.935264726e+02 1.12 1.326122317e+02 1.712723942e+02 1.843974068e+02 1.14 1.251116974e+02 1.625546938e+02 1.756608835e+02 1.16 1.180052295e+02 1.542495905e+02 1.673004724e+02 1.18 1.112729122e+02 1.463384007e+02 1.593005095e+02 1.20 1.048958085e+02 1.388032577e+02 1.516460619e+02 1.22 9.885591390e+01 1.316270770e+02 1.443228925e+02 1.24 9.313611143e+01 1.247935229e+02 1.373174247e+02 1.26 8.772012913e+01 1.182869773e+02 1.306167055e+02 1.28 8.259249938e+01 1.120925088e+02 1.242083696e+02 1.30 7.773852007e+01 1.061958437e+02 1.180806045e+02 1.32 7.314421774e+01 1.005833379e+02 1.122221155e+02 1.34 6.879631221e+01 9.524194991e+01 1.066220926e+02 1.36 6.468218316e+01 9.015921552e+01 1.012701794e+02 1.38 6.078983800e+01 8.532322266e+01 9.615644337e+01 1.40 5.710788146e+01 8.072258794e+01 9.127134865e+01 1.42 5.362548651e+01 7.634643394e+01 8.660573091e+01 1.44 5.033236671e+01 7.218436744e+01 8.215077467e+01 1.46 4.721874983e+01 6.822645858e+01 7.789799289e+01 1.48 4.427535280e+01 6.446322092e+01 7.383920886e+01 1.50 4.149335774e+01 6.088559222e+01 6.996654007e+01 1.52 3.886438924e+01 5.748491618e+01 6.627238419e+01 1.54 3.638049268e+01 5.425292480e+01 6.274940670e+01 1.56 3.403411359e+01 5.118172157e+01 5.939053007e+01 1.58 3.181807800e+01 4.826376533e+01 5.618892433e+01 1.60 2.972557374e+01 4.549185481e+01 5.313799876e+01 1.62 2.775013265e+01 4.285911382e+01 5.023139443e+01 1.64 2.588561361e+01 4.035897706e+01 4.746297758e+01 1.66 2.412618643e+01 3.798517657e+01 4.482683353e+01 1.68 2.246631650e+01 3.573172867e+01 4.231726101e+01 1.70 2.090075016e+01 3.359292156e+01 3.992876686e+01 1.72 1.942450082e+01 3.156330333e+01 3.765606088e+01 1.74 1.803283573e+01 2.963767055e+01 3.549405088e+01 1.76 1.672126338e+01 2.781105736e+01 3.343783772e+01 1.78 1.548552153e+01 2.607872499e+01 3.148271049e+01 1.80 1.432156584e+01 2.443615170e+01 2.962414157e+01 1.82 1.322555897e+01 2.287902320e+01 2.785778177e+01 1.84 1.219386032e+01 2.140322349e+01 2.617945536e+01 1.86 1.122301622e+01 2.000482602e+01 2.458515514e+01 1.88 1.030975055e+01 1.868008530e+01 2.307103741e+01 1.90 9.450955912e+00 1.742542885e+01 2.163341699e+01 1.92 8.643685178e+00 1.623744948e+01 2.026876221e+01 1.94 7.885143445e+00 1.511289789e+01 1.897368984e+01 1.96 7.172680410e+00 1.404867568e+01 1.774496018e+01 1.98 6.503783110e+00 1.304182853e+01 1.657947205e+01 2.00 5.876069011e+00 1.208953976e+01 1.547425790e+01 2.02 5.287279449e+00 1.118912416e+01 1.442647897e+01 2.04 4.735273381e+00 1.033802209e+01 1.343342052e+01 2.06 4.218021452e+00 9.533793790e+00 1.249248714e+01 2.08 3.733600354e+00 8.774113988e+00 1.160119818e+01 2.10 3.280187455e+00 8.056766735e+00 1.075718322e+01 2.12 2.856055707e+00 7.379640453e+00 9.958177758e+00 2.14 2.459568791e+00 6.740723205e+00 9.202018897e+00 2.16 2.089176515e+00 6.138098165e+00 8.486641228e+00 2.18 1.743410429e+00 5.569939306e+00 7.810072814e+00 2.20 1.420879669e+00 5.034507259e+00 7.170431292e+00 2.22 1.120266995e+00 4.530145356e+00 6.565920113e+00 2.24 8.403250362e-01 4.055275862e+00 5.994824904e+00 2.26 5.798727164e-01 3.608396356e+00 5.455509957e+00 2.28 3.377918609e-01 3.188076282e+00 4.946414847e+00 2.30 1.130239720e-01 2.792953651e+00 4.466051174e+00 2.32 -9.543283632e-02 2.421731886e+00 4.012999418e+00 2.34 -2.885267474e-01 2.073176809e+00 3.585905935e+00 2.36 -4.671550083e-01 1.746113769e+00 3.183480052e+00 2.38 -6.321665559e-01 1.439424881e+00 2.804491283e+00 2.40 -7.843645117e-01 1.152046410e+00 2.447766663e+00 2.42 -9.245085509e-01 8.829662516e-01 2.112188182e+00 2.44 -1.053317154e+00 6.312215370e-01 1.796690329e+00 2.46 -1.171469743e+00 3.958963465e-01 1.500257740e+00 2.48 -1.279608711e+00 1.761195168e-01 1.221922942e+00 2.50 -1.378341348e+00 -2.893744631e-02 9.607641883e-01 2.52 -1.468241674e+00 -2.200623611e-01 7.159034002e-01 2.54 -1.549852171e+00 -3.980042786e-01 4.865041785e-01 2.56 -1.623685437e+00 -5.634752985e-01 2.717699153e-01 2.58 -1.690225748e+00 -7.171523069e-01 7.094198171e-02 2.60 -1.749930545e+00 -8.596786358e-01 -1.167020080e-01 2.62 -1.803231845e+00 -9.916656434e-01 -2.918498489e-01 2.64 -1.850537578e+00 -1.113694226e+00 -4.551563320e-01 2.66 -1.892232859e+00 -1.226316262e+00 -6.072447597e-01 2.68 -1.928681193e+00 -1.330055984e+00 -7.487083896e-01 2.70 -1.960225617e+00 -1.425411296e+00 -8.801118213e-01 2.72 -1.987189787e+00 -1.512855025e+00 -1.001992317e+00 2.74 -2.009879007e+00 -1.592836117e+00 -1.114861064e+00 2.76 -2.028581206e+00 -1.665780778e+00 -1.219204380e+00 2.78 -2.043567863e+00 -1.732093563e+00 -1.315484871e+00 2.80 -2.055094890e+00 -1.792158414e+00 -1.404142525e+00 2.82 -2.063403457e+00 -1.846339652e+00 -1.485595770e+00 2.84 -2.068720793e+00 -1.894982920e+00 -1.560242473e+00 2.86 -2.071260927e+00 -1.938416083e+00 -1.628460902e+00 2.88 -2.071225402e+00 -1.976950090e+00 -1.690610644e+00 2.90 -2.068803949e+00 -2.010879794e+00 -1.747033474e+00 2.92 -2.064175126e+00 -2.040484730e+00 -1.798054193e+00 2.94 -2.057506920e+00 -2.066029861e+00 -1.843981426e+00 2.96 -2.048957326e+00 -2.087766289e+00 -1.885108380e+00 2.98 -2.038674888e+00 -2.105931934e+00 -1.921713573e+00 3.00 -2.026799213e+00 -2.120752174e+00 -1.954061527e+00 3.02 -2.013461464e+00 -2.132440463e+00 -1.982403429e+00 3.04 -1.998784818e+00 -2.141198921e+00 -2.006977761e+00 3.06 -1.982884907e+00 -2.147218883e+00 -2.028010907e+00 3.08 -1.965870233e+00 -2.150681440e+00 -2.045717726e+00 3.10 -1.947842561e+00 -2.151757942e+00 -2.060302099e+00 3.12 -1.928897291e+00 -2.150610482e+00 -2.071957457e+00 3.14 -1.909123812e+00 -2.147392355e+00 -2.080867278e+00 3.16 -1.888605835e+00 -2.142248499e+00 -2.087205563e+00 3.18 -1.867421710e+00 -2.135315909e+00 -2.091137294e+00 3.20 -1.845644725e+00 -2.126724035e+00 -2.092818867e+00 3.22 -1.823343389e+00 -2.116595166e+00 -2.092398503e+00 3.24 -1.800581702e+00 -2.105044781e+00 -2.090016647e+00 3.26 -1.777419406e+00 -2.092181900e+00 -2.085806343e+00 3.28 -1.753912226e+00 -2.078109408e+00 -2.079893591e+00 3.30 -1.730112099e+00 -2.062924365e+00 -2.072397694e+00 3.32 -1.706067385e+00 -2.046718303e+00 -2.063431582e+00 3.34 -1.681823076e+00 -2.029577506e+00 -2.053102122e+00 3.36 -1.657420981e+00 -2.011583282e+00 -2.041510418e+00 3.38 -1.632899912e+00 -1.992812213e+00 -2.028752092e+00 3.40 -1.608295855e+00 -1.973336401e+00 -2.014917554e+00 3.42 -1.583642132e+00 -1.953223697e+00 -2.000092263e+00 3.44 -1.558969554e+00 -1.932537922e+00 -1.984356964e+00 3.46 -1.534306564e+00 -1.911339074e+00 -1.967787931e+00 3.48 -1.509679377e+00 -1.889683527e+00 -1.950461014e+00 3.50 -1.485112107e+00 -1.867624221e+00 -1.932543727e+00 3.52 -1.460626888e+00 -1.845210840e+00 -1.914355377e+00 3.54 -1.436243991e+00 -1.822489982e+00 -1.895530704e+00 3.56 -1.411981931e+00 -1.799505325e+00 -1.875824940e+00 3.58 -1.387857568e+00 -1.776297774e+00 -1.855659116e+00 3.60 -1.363886208e+00 -1.752905614e+00 -1.835083887e+00 3.62 -1.340081686e+00 -1.729364647e+00 -1.814146944e+00 3.64 -1.316456460e+00 -1.705708322e+00 -1.792893167e+00 3.66 -1.293021685e+00 -1.681967863e+00 -1.771364767e+00 3.68 -1.269787292e+00 -1.658172386e+00 -1.749601423e+00 3.70 -1.246762059e+00 -1.634349014e+00 -1.727640414e+00 3.72 -1.223953677e+00 -1.610522986e+00 -1.705516742e+00 3.74 -1.201368813e+00 -1.586717751e+00 -1.683263249e+00 3.76 -1.179013171e+00 -1.562955076e+00 -1.660910730e+00 3.78 -1.156891544e+00 -1.539255129e+00 -1.638488043e+00 3.80 -1.135007872e+00 -1.515636569e+00 -1.616022205e+00 3.82 -1.113365285e+00 -1.492116629e+00 -1.593538492e+00 3.84 -1.091966151e+00 -1.468711194e+00 -1.571060532e+00 3.86 -1.070812120e+00 -1.445434875e+00 -1.548610389e+00 3.88 -1.049904164e+00 -1.422301079e+00 -1.526208650e+00 3.90 -1.029242617e+00 -1.399322076e+00 -1.503874502e+00 3.92 -1.008827204e+00 -1.376509062e+00 -1.481625807e+00 3.94 -9.886570827e-01 -1.353872218e+00 -1.459479175e+00 3.96 -9.687308694e-01 -1.331420768e+00 -1.437450029e+00 3.98 -9.490466714e-01 -1.309163032e+00 -1.415552672e+00 4.00 -9.296021141e-01 -1.287106476e+00 -1.393800350e+00 4.02 -9.098911524e-01 -1.265257760e+00 -1.372205303e+00 4.04 -8.819764419e-01 -1.243622783e+00 -1.350778829e+00 4.06 -8.122956703e-01 -1.222206727e+00 -1.329531331e+00 4.08 -6.781845147e-01 -1.201014098e+00 -1.308472367e+00 4.10 -6.569115520e-01 -1.180048759e+00 -1.287610699e+00 4.12 -6.394029385e-01 -1.159313974e+00 -1.266954339e+00 4.14 -6.221719641e-01 -1.138812434e+00 -1.246510586e+00 4.16 -6.052255427e-01 -1.118546297e+00 -1.226286071e+00 4.18 -5.885704484e-01 -1.098517210e+00 -1.206286796e+00 4.20 -5.722132693e-01 -1.078726344e+00 -1.186518165e+00 4.22 -5.561603571e-01 -1.059174416e+00 -1.166985023e+00 4.24 -5.404177720e-01 -1.039861720e+00 -1.147691686e+00 4.26 -5.249912254e-01 -1.020425959e+00 -1.128641972e+00 4.28 -5.098860192e-01 -9.935193935e-01 -1.109839230e+00 4.30 -4.951069850e-01 -9.379190030e-01 -1.091286369e+00 4.32 -4.806584238e-01 -8.413094628e-01 -1.072985881e+00 4.34 -4.665440466e-01 -8.002652248e-01 -1.054939868e+00 4.36 -4.527669189e-01 -7.855421071e-01 -1.037150065e+00 4.38 -4.393294094e-01 -7.709503394e-01 -1.019617858e+00 4.40 -4.260449772e-01 -7.564881577e-01 -1.002344311e+00 4.42 -4.117081531e-01 -7.421536061e-01 -9.853301795e-01 4.44 -4.554657498e-01 -7.279445616e-01 -9.685759326e-01 4.46 -3.076203226e-01 -7.138587612e-01 -9.520817682e-01 4.48 -1.937021458e-01 -6.998938309e-01 -9.358476298e-01 4.50 -1.908936852e-01 -6.860473168e-01 -9.198732218e-01 4.52 -1.881217439e-01 -6.723167186e-01 -9.041580235e-01 4.54 -1.853860669e-01 -6.586995261e-01 -8.887013027e-01 4.56 -1.826863864e-01 -6.451932586e-01 -8.735021282e-01 4.58 -1.800224228e-01 -6.317955078e-01 -8.585593812e-01 4.60 -1.773938857e-01 -6.185039834e-01 -8.438717671e-01 4.62 -1.748004755e-01 -6.053165635e-01 -8.294378247e-01 4.64 -1.722418837e-01 -5.922313469e-01 -8.152559366e-01 4.66 -1.697177944e-01 -5.792467103e-01 -8.013243379e-01 4.68 -1.672278845e-01 -5.663613674e-01 -7.876411243e-01 4.70 -1.647718253e-01 -5.535744312e-01 -7.742042599e-01 4.72 -1.623492824e-01 -5.408854781e-01 -7.610115845e-01 4.74 -1.599599173e-01 -5.282946133e-01 -7.480608199e-01 4.76 -1.576033870e-01 -5.158025353e-01 -7.353495764e-01 4.78 -1.552793456e-01 -5.034105998e-01 -7.228753580e-01 4.80 -1.529874443e-01 -4.911208792e-01 -7.106355678e-01 4.82 -1.507273319e-01 -4.789362173e-01 -6.986275128e-01 4.84 -1.484986556e-01 -4.668602762e-01 -6.868484080e-01 4.86 -1.463010612e-01 -4.548975723e-01 -6.752953804e-01 4.88 -1.441341936e-01 -4.430535001e-01 -6.639654726e-01 4.90 -1.419976973e-01 -4.313343392e-01 -6.528556462e-01 4.92 -1.396000613e-01 -4.187559108e-01 -6.409079107e-01 4.94 -1.332170236e-01 -3.929150427e-01 -6.146260935e-01 4.96 -1.128024220e-01 -3.225384968e-01 -5.348627056e-01 4.98 -6.370405552e-02 -1.714131620e-01 -3.245246372e-01 5.00 -4.690058374e-23 -1.084808702e-22 -1.313343848e-22 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 0.000000000e+00 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