# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = Al3Fe # 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 2025-07-01 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 3.601791290e+02 nan nan 0.92 3.306945059e+02 nan nan 0.94 3.062758245e+02 nan nan 0.96 2.920178928e+02 nan nan 0.98 2.842056762e+02 3.888312156e+02 nan 1.00 2.797504169e+02 3.679209579e+02 nan 1.02 2.765966527e+02 3.483005602e+02 3.382560883e+02 1.04 2.734209924e+02 3.297283938e+02 3.137499940e+02 1.06 2.694285790e+02 3.154513563e+02 2.965889217e+02 1.08 2.642003827e+02 3.052592944e+02 2.864779121e+02 1.10 2.575778469e+02 2.973594535e+02 2.806592431e+02 1.12 2.495766201e+02 2.905114047e+02 2.771513939e+02 1.14 2.403228283e+02 2.838901364e+02 2.745696274e+02 1.16 2.300067107e+02 2.769781646e+02 2.719820858e+02 1.18 2.188495423e+02 2.694819892e+02 2.687964246e+02 1.20 2.070806393e+02 2.612677865e+02 2.646708873e+02 1.22 1.949219479e+02 2.523123215e+02 2.594450172e+02 1.24 1.825782665e+02 2.426659022e+02 2.530861596e+02 1.26 1.702315894e+02 2.324247177e+02 2.456484865e+02 1.28 1.580384126e+02 2.217105171e+02 2.372420099e+02 1.30 1.461291101e+02 2.106560040e+02 2.280094915e+02 1.32 1.346087017e+02 1.993945829e+02 2.181095406e+02 1.34 1.235585818e+02 1.880534326e+02 2.077045571e+02 1.36 1.130387658e+02 1.767490845e+02 1.969524015e+02 1.38 1.030903917e+02 1.655848627e+02 1.860009132e+02 1.40 9.373829933e+01 1.546496832e+02 1.749845600e+02 1.42 8.499355426e+01 1.440178219e+02 1.640226496e+02 1.44 7.685583040e+01 1.337493546e+02 1.532186588e+02 1.46 6.931559834e+01 1.238910273e+02 1.426603155e+02 1.48 6.235609061e+01 1.144774095e+02 1.324201963e+02 1.50 5.595503319e+01 1.055322085e+02 1.225566563e+02 1.52 5.008614390e+01 9.706961989e+01 1.131149184e+02 1.54 4.472040779e+01 8.909566648e+01 1.041282531e+02 1.56 3.982714487e+01 8.160947800e+01 9.561919240e+01 1.58 3.537488850e+01 7.460448378e+01 8.760074596e+01 1.60 3.133209458e+01 6.806950307e+01 8.007760534e+01 1.62 2.766770166e+01 6.198972197e+01 7.304731605e+01 1.64 2.435156202e+01 5.634755653e+01 6.650141518e+01 1.66 2.135476254e+01 5.112340449e+01 6.042652464e+01 1.68 1.864986507e+01 4.629629010e+01 5.480537980e+01 1.70 1.621105961e+01 4.184441043e+01 4.961778028e+01 1.72 1.401422962e+01 3.774559130e+01 4.484144837e+01 1.74 1.203698777e+01 3.397766166e+01 4.045278484e+01 1.76 1.025867337e+01 3.051875701e+01 3.642751730e+01 1.78 8.660318637e+00 2.734762466e+01 3.274124000e+01 1.80 7.224591660e+00 2.444382707e+01 2.936984959e+01 1.82 5.935728232e+00 2.178775852e+01 2.628988452e+01 1.84 4.779607534e+00 1.936072097e+01 2.347877865e+01 1.86 3.743625115e+00 1.714498202e+01 2.091504087e+01 1.88 2.816361354e+00 1.512381370e+01 1.857837254e+01 1.90 1.987449545e+00 1.328151062e+01 1.644973461e+01 1.92 1.247471301e+00 1.160339080e+01 1.451137483e+01 1.94 5.878719499e-01 1.007578251e+01 1.274682395e+01 1.96 8.836611101e-04 8.685998515e+00 1.114086935e+01 1.98 -5.205446950e-01 7.422296581e+00 9.679511737e+00 2.00 -9.828115452e-01 6.273838104e+00 8.349910611e+00 2.02 -1.391720971e+00 5.230645414e+00 7.140322440e+00 2.04 -1.752535584e+00 4.283570468e+00 6.040051767e+00 2.06 -2.070022562e+00 3.424349044e+00 5.039505308e+00 2.08 -2.348499997e+00 2.645466857e+00 4.130020829e+00 2.10 -2.591878861e+00 1.940041791e+00 3.303715309e+00 2.12 -2.803699667e+00 1.301766204e+00 2.553403091e+00 2.14 -2.987165891e+00 7.248571001e-01 1.872526644e+00 2.16 -3.145174427e+00 2.040144662e-01 1.255100356e+00 2.18 -3.280343369e+00 -2.656169697e-01 6.956600720e-01 2.20 -3.395037326e+00 -6.884830963e-01 1.892173622e-01 2.22 -3.491390521e+00 -1.068653023e+00 -2.687818220e-01 2.24 -3.571327836e+00 -1.409849140e+00 -6.824945708e-01 2.26 -3.636584571e+00 -1.715476395e+00 -1.055717273e+00 2.28 -3.688725862e+00 -1.988653040e+00 -1.391924191e+00 2.30 -3.729163235e+00 -2.232235860e+00 -1.694297945e+00 2.32 -3.759168949e+00 -2.448841493e+00 -1.965754386e+00 2.34 -3.779889058e+00 -2.640865963e+00 -2.208965078e+00 2.36 -3.792398994e+00 -2.810502685e+00 -2.426377810e+00 2.38 -3.797791618e+00 -2.959759037e+00 -2.620235303e+00 2.40 -3.797058848e+00 -3.090471587e+00 -2.792592241e+00 2.42 -3.791076212e+00 -3.204320127e+00 -2.945330875e+00 2.44 -3.780614787e+00 -3.302840577e+00 -3.080175283e+00 2.46 -3.766352030e+00 -3.387436844e+00 -3.198704394e+00 2.48 -3.748881824e+00 -3.459391745e+00 -3.302363968e+00 2.50 -3.728723163e+00 -3.519891276e+00 -3.392477541e+00 2.52 -3.706326431e+00 -3.570072185e+00 -3.470256476e+00 2.54 -3.682084574e+00 -3.610979590e+00 -3.536809200e+00 2.56 -3.656336624e+00 -3.643560326e+00 -3.593149665e+00 2.58 -3.629374445e+00 -3.668671592e+00 -3.640205132e+00 2.60 -3.601448084e+00 -3.687088881e+00 -3.678823327e+00 2.62 -3.572770585e+00 -3.699513231e+00 -3.709779002e+00 2.64 -3.543522327e+00 -3.706577888e+00 -3.733779982e+00 2.66 -3.513854932e+00 -3.708854396e+00 -3.751472721e+00 2.68 -3.483894769e+00 -3.706858181e+00 -3.763447397e+00 2.70 -3.453746102e+00 -3.701053663e+00 -3.770242619e+00 2.72 -3.423493919e+00 -3.691858931e+00 -3.772349738e+00 2.74 -3.393206450e+00 -3.679650020e+00 -3.770216814e+00 2.76 -3.362937435e+00 -3.664764829e+00 -3.764252271e+00 2.78 -3.332728135e+00 -3.647506687e+00 -3.754828247e+00 2.80 -3.302609129e+00 -3.628147624e+00 -3.742283679e+00 2.82 -3.272601916e+00 -3.606931353e+00 -3.726927136e+00 2.84 -3.242720326e+00 -3.584075986e+00 -3.709039423e+00 2.86 -3.212971781e+00 -3.559776523e+00 -3.688875971e+00 2.88 -3.183360932e+00 -3.534213856e+00 -3.666679161e+00 2.90 -3.153905104e+00 -3.507595415e+00 -3.642738205e+00 2.92 -3.124622454e+00 -3.480123176e+00 -3.617340203e+00 2.94 -3.095524670e+00 -3.451973902e+00 -3.590739642e+00 2.96 -3.066617970e+00 -3.423301600e+00 -3.563161310e+00 2.98 -3.037904005e+00 -3.394239846e+00 -3.534803101e+00 3.00 -3.009380673e+00 -3.364903906e+00 -3.505838580e+00 3.02 -2.981042822e+00 -3.335394334e+00 -3.476419336e+00 3.04 -2.952882877e+00 -3.305817924e+00 -3.446677145e+00 3.06 -2.924891387e+00 -3.276259680e+00 -3.416725938e+00 3.08 -2.897057500e+00 -3.246683994e+00 -3.386663613e+00 3.10 -2.869369378e+00 -3.217196739e+00 -3.356573686e+00 3.12 -2.841814557e+00 -3.187839450e+00 -3.326526795e+00 3.14 -2.814380251e+00 -3.158644439e+00 -3.296582085e+00 3.16 -2.787053614e+00 -3.129637020e+00 -3.266788459e+00 3.18 -2.759821968e+00 -3.100836392e+00 -3.237185722e+00 3.20 -2.732672981e+00 -3.072256440e+00 -3.207805623e+00 3.22 -2.705594830e+00 -3.043906449e+00 -3.178672804e+00 3.24 -2.678576318e+00 -3.015791755e+00 -3.149805655e+00 3.26 -2.651606983e+00 -2.987914324e+00 -3.121217096e+00 3.28 -2.624677169e+00 -2.960273269e+00 -3.092915281e+00 3.30 -2.597778094e+00 -2.932865319e+00 -3.064904240e+00 3.32 -2.570901885e+00 -2.905685231e+00 -3.037184448e+00 3.34 -2.544041606e+00 -2.878726160e+00 -3.009753352e+00 3.36 -2.517191279e+00 -2.851979984e+00 -2.982605832e+00 3.38 -2.490345879e+00 -2.825437597e+00 -2.955734624e+00 3.40 -2.463501334e+00 -2.799089160e+00 -2.929130695e+00 3.42 -2.436654505e+00 -2.772924329e+00 -2.902783574e+00 3.44 -2.409803169e+00 -2.746932447e+00 -2.876681660e+00 3.46 -2.382945992e+00 -2.721102716e+00 -2.850812478e+00 3.48 -2.356082493e+00 -2.695424344e+00 -2.825088480e+00 3.50 -2.329213011e+00 -2.669886672e+00 -2.797663234e+00 3.52 -2.302338667e+00 -2.644479280e+00 -2.763737195e+00 3.54 -2.275461321e+00 -2.619192076e+00 -2.731391721e+00 3.56 -2.248583532e+00 -2.594015378e+00 -2.707039830e+00 3.58 -2.221708507e+00 -2.568939969e+00 -2.682852917e+00 3.60 -2.194840067e+00 -2.543957152e+00 -2.658815867e+00 3.62 -2.167982591e+00 -2.519058785e+00 -2.634913994e+00 3.64 -2.141140979e+00 -2.494237314e+00 -2.611133103e+00 3.66 -2.114320604e+00 -2.469485794e+00 -2.587459561e+00 3.68 -2.087527267e+00 -2.444797899e+00 -2.563880341e+00 3.70 -2.060767159e+00 -2.420167936e+00 -2.540383062e+00 3.72 -2.034046812e+00 -2.395590837e+00 -2.516956021e+00 3.74 -2.007373065e+00 -2.371062165e+00 -2.493588210e+00 3.76 -1.980753020e+00 -2.346578098e+00 -2.470269338e+00 3.78 -1.954194006e+00 -2.322135425e+00 -2.446989832e+00 3.80 -1.927703544e+00 -2.297731524e+00 -2.423740843e+00 3.82 -1.901289309e+00 -2.273364348e+00 -2.400514242e+00 3.84 -1.874959103e+00 -2.249032407e+00 -2.377302614e+00 3.86 -1.848720815e+00 -2.224734741e+00 -2.354099247e+00 3.88 -1.822582400e+00 -2.200470904e+00 -2.330898116e+00 3.90 -1.796551845e+00 -2.176240932e+00 -2.307693868e+00 3.92 -1.770637149e+00 -2.152045327e+00 -2.284481802e+00 3.94 -1.744846290e+00 -2.127885023e+00 -2.261257849e+00 3.96 -1.719187211e+00 -2.103761364e+00 -2.238018544e+00 3.98 -1.693667793e+00 -2.079676079e+00 -2.214761010e+00 4.00 -1.668295838e+00 -2.055631253e+00 -2.191482923e+00 4.02 -1.640783497e+00 -2.031629304e+00 -2.168182495e+00 4.04 -1.577351654e+00 -2.007672953e+00 -2.144858438e+00 4.06 -1.440682753e+00 -1.983765204e+00 -2.121509946e+00 4.08 -1.311112789e+00 -1.959909314e+00 -2.098136662e+00 4.10 -1.289118114e+00 -1.936108775e+00 -2.074738650e+00 4.12 -1.273326704e+00 -1.912367282e+00 -2.051316373e+00 4.14 -1.257627092e+00 -1.888688720e+00 -2.027870661e+00 4.16 -1.242022258e+00 -1.865077133e+00 -2.004402686e+00 4.18 -1.226515107e+00 -1.841536710e+00 -1.980913938e+00 4.20 -1.211108456e+00 -1.818071758e+00 -1.957406195e+00 4.22 -1.195805026e+00 -1.794686690e+00 -1.933881502e+00 4.24 -1.180607442e+00 -1.771386000e+00 -1.910342147e+00 4.26 -1.165518224e+00 -1.747708700e+00 -1.886790632e+00 4.28 -1.150539785e+00 -1.714137737e+00 -1.863229657e+00 4.30 -1.135674431e+00 -1.641427947e+00 -1.839662093e+00 4.32 -1.120924355e+00 -1.505226889e+00 -1.816090965e+00 4.34 -1.106291645e+00 -1.447590232e+00 -1.792519426e+00 4.36 -1.091778276e+00 -1.429945593e+00 -1.768950745e+00 4.38 -1.077386114e+00 -1.412387520e+00 -1.745388281e+00 4.40 -1.062562693e+00 -1.394918330e+00 -1.721835471e+00 4.42 -1.037118295e+00 -1.377540408e+00 -1.698295810e+00 4.44 -9.664000191e-01 -1.360256197e+00 -1.674772835e+00 4.46 -7.141936397e-01 -1.343068189e+00 -1.651270115e+00 4.48 -4.791821953e-01 -1.325978913e+00 -1.627791227e+00 4.50 -4.737889353e-01 -1.308990925e+00 -1.604339754e+00 4.52 -4.684219591e-01 -1.292106802e+00 -1.580919265e+00 4.54 -4.630817599e-01 -1.275329131e+00 -1.557533305e+00 4.56 -4.577688336e-01 -1.258660503e+00 -1.534185387e+00 4.58 -4.524836777e-01 -1.242103505e+00 -1.510878979e+00 4.60 -4.472267896e-01 -1.225660713e+00 -1.487617495e+00 4.62 -4.419986663e-01 -1.209334686e+00 -1.464404291e+00 4.64 -4.367998025e-01 -1.193127959e+00 -1.441242652e+00 4.66 -4.316306903e-01 -1.177043038e+00 -1.418135788e+00 4.68 -4.264918174e-01 -1.161082398e+00 -1.395086829e+00 4.70 -4.213836669e-01 -1.145248472e+00 -1.372098817e+00 4.72 -4.163067156e-01 -1.129543653e+00 -1.349174704e+00 4.74 -4.112614339e-01 -1.113970286e+00 -1.326317349e+00 4.76 -4.062482844e-01 -1.098530667e+00 -1.303529510e+00 4.78 -4.012677213e-01 -1.083227038e+00 -1.280813849e+00 4.80 -3.963201897e-01 -1.068061584e+00 -1.258172922e+00 4.82 -3.914061249e-01 -1.053036432e+00 -1.235609188e+00 4.84 -3.865259516e-01 -1.038153648e+00 -1.213124998e+00 4.86 -3.816800835e-01 -1.023415234e+00 -1.190722604e+00 4.88 -3.768689225e-01 -1.008823127e+00 -1.168404155e+00 4.90 -3.720928586e-01 -9.943791982e-01 -1.146171701e+00 4.92 -3.664771436e-01 -9.782595459e-01 -1.121923653e+00 4.94 -3.488766259e-01 -9.370492664e-01 -1.068795840e+00 4.96 -2.904184957e-01 -8.052646113e-01 -9.124120435e-01 4.98 -1.562908217e-01 -4.720516946e-01 -5.299561479e-01 5.00 -1.866094179e-22 -6.421725450e-22 -2.007838935e-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 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00