# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = FePd # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 2.042888731e+03 2.042888731e+03 nan nan 0.78 nan nan nan nan 1.827617902e+03 1.827617902e+03 nan nan 0.80 nan nan nan nan 1.637583396e+03 1.637583396e+03 nan nan 0.82 nan nan nan nan 1.470160407e+03 1.470160407e+03 nan nan 0.84 nan nan nan nan 1.322486443e+03 1.322486443e+03 nan nan 0.86 2.013783096e+03 2.013783096e+03 nan nan 1.191740322e+03 1.191740322e+03 nan nan 0.88 1.818727288e+03 1.818727288e+03 nan nan 1.075085350e+03 1.075085350e+03 nan nan 0.90 1.645710247e+03 1.645710247e+03 nan nan 9.698013570e+02 9.698013570e+02 nan nan 0.92 1.492226527e+03 1.492226527e+03 nan nan 8.747292632e+02 8.747292632e+02 nan nan 0.94 1.355913624e+03 1.355913624e+03 nan nan 7.892088748e+02 7.892088748e+02 nan nan 0.96 1.234247935e+03 1.234247935e+03 nan nan 7.123807848e+02 7.123807848e+02 nan nan 0.98 1.125244720e+03 1.125244720e+03 1.606308027e+03 1.606308027e+03 6.433470619e+02 6.433470619e+02 1.751899510e+03 1.751899510e+03 1.00 1.027185401e+03 1.027185401e+03 1.465331214e+03 1.465331214e+03 5.812776139e+02 5.812776139e+02 1.598936128e+03 1.598936128e+03 1.02 9.382764310e+02 9.382764310e+02 1.338524744e+03 1.338524744e+03 5.254443964e+02 5.254443964e+02 1.460215027e+03 1.460215027e+03 1.04 8.570978711e+02 8.570978711e+02 1.224603793e+03 1.224603793e+03 4.752665306e+02 4.752665306e+02 1.334606348e+03 1.334606348e+03 1.06 7.830584449e+02 7.830584449e+02 1.122222346e+03 1.122222346e+03 4.301864624e+02 4.301864624e+02 1.221140628e+03 1.221140628e+03 1.08 7.157792937e+02 7.157792937e+02 1.030049814e+03 1.030049814e+03 3.895548528e+02 3.895548528e+02 1.118640668e+03 1.118640668e+03 1.10 6.547202249e+02 6.547202249e+02 9.467317365e+02 9.467317365e+02 3.527104299e+02 3.527104299e+02 1.025939619e+03 1.025939619e+03 1.12 5.992454890e+02 5.992454890e+02 8.711098171e+02 8.711098171e+02 3.195881100e+02 3.195881100e+02 9.421245390e+02 9.421245390e+02 1.14 5.487927972e+02 5.487927972e+02 8.023888232e+02 8.023888232e+02 2.899011177e+02 2.899011177e+02 8.663845597e+02 8.663845597e+02 1.16 5.028524720e+02 5.028524720e+02 7.397094104e+02 7.397094104e+02 2.631270330e+02 2.631270330e+02 7.978975539e+02 7.978975539e+02 1.18 4.609450184e+02 4.609450184e+02 6.823297476e+02 6.823297476e+02 2.388262191e+02 2.388262191e+02 7.358113064e+02 7.358113064e+02 1.20 4.226673993e+02 4.226673993e+02 6.297338403e+02 6.297338403e+02 2.167189665e+02 2.167189665e+02 6.792354018e+02 6.792354018e+02 1.22 3.876246801e+02 3.876246801e+02 5.814814247e+02 5.814814247e+02 1.965920790e+02 1.965920790e+02 6.274762631e+02 6.274762631e+02 1.24 3.553967514e+02 3.553967514e+02 5.371187051e+02 5.371187051e+02 1.782726432e+02 1.782726432e+02 5.799165682e+02 5.799165682e+02 1.26 3.256548091e+02 3.256548091e+02 4.962008003e+02 4.962008003e+02 1.616020965e+02 1.616020965e+02 5.359974811e+02 5.359974811e+02 1.28 2.981392706e+02 2.981392706e+02 4.583870503e+02 4.583870503e+02 1.464293705e+02 1.464293705e+02 4.953706185e+02 4.953706185e+02 1.30 2.727420503e+02 2.727420503e+02 4.233893951e+02 4.233893951e+02 1.325868987e+02 1.325868987e+02 4.577978780e+02 4.577978780e+02 1.32 2.495189996e+02 2.495189996e+02 3.909153126e+02 3.909153126e+02 1.199241303e+02 1.199241303e+02 4.230417029e+02 4.230417029e+02 1.34 2.281944684e+02 2.281944684e+02 3.606735302e+02 3.606735302e+02 1.083166880e+02 1.083166880e+02 3.908623805e+02 3.908623805e+02 1.36 2.084999042e+02 2.084999042e+02 3.323908805e+02 3.323908805e+02 9.765461930e+01 9.765461930e+01 3.610404433e+02 3.610404433e+02 1.38 1.902663567e+02 1.902663567e+02 3.058441685e+02 3.058441685e+02 8.785133349e+01 8.785133349e+01 3.333733629e+02 3.333733629e+02 1.40 1.733783144e+02 1.733783144e+02 2.809127031e+02 2.809127031e+02 7.886828141e+01 7.886828141e+01 3.076502957e+02 3.076502957e+02 1.42 1.577307693e+02 1.577307693e+02 2.575157170e+02 2.575157170e+02 7.068422348e+01 7.068422348e+01 2.836631309e+02 2.836631309e+02 1.44 1.432139137e+02 1.432139137e+02 2.356225875e+02 2.356225875e+02 6.328490620e+01 6.328490620e+01 2.611732559e+02 2.611732559e+02 1.46 1.297243461e+02 1.297243461e+02 2.154521050e+02 2.154521050e+02 5.666082471e+01 5.666082471e+01 2.399347146e+02 2.399347146e+02 1.48 1.171674863e+02 1.171674863e+02 1.969797280e+02 1.969797280e+02 5.079729393e+01 5.079729393e+01 2.199166197e+02 2.199166197e+02 1.50 1.054566302e+02 1.054566302e+02 1.800288224e+02 1.800288224e+02 4.559814517e+01 4.559814517e+01 2.011909975e+02 2.011909975e+02 1.52 9.452788511e+01 9.452788511e+01 1.643661001e+02 1.643661001e+02 4.090458927e+01 4.090458927e+01 1.837001238e+02 1.837001238e+02 1.54 8.434572449e+01 8.434572449e+01 1.497729098e+02 1.497729098e+02 3.656109656e+01 3.656109656e+01 1.674003468e+02 1.674003468e+02 1.56 7.488638728e+01 7.488638728e+01 1.361140178e+02 1.361140178e+02 3.248604528e+01 3.248604528e+01 1.522400302e+02 1.522400302e+02 1.58 6.613166642e+01 6.613166642e+01 1.233447850e+02 1.233447850e+02 2.868164887e+01 2.868164887e+01 1.381749944e+02 1.381749944e+02 1.60 5.807220843e+01 5.807220843e+01 1.114468020e+02 1.114468020e+02 2.516442800e+01 2.516442800e+01 1.251657866e+02 1.251657866e+02 1.62 5.070642578e+01 5.070642578e+01 1.003944628e+02 1.003944628e+02 2.193844821e+01 2.193844821e+01 1.131617106e+02 1.131617106e+02 1.64 4.403060999e+01 4.403060999e+01 9.013766154e+01 9.013766154e+01 1.898341343e+01 1.898341343e+01 1.021137348e+02 1.021137348e+02 1.66 3.803121273e+01 3.803121273e+01 8.062930216e+01 8.062930216e+01 1.627850880e+01 1.627850880e+01 9.196711863e+01 9.196711863e+01 1.68 3.269267857e+01 3.269267857e+01 7.183490484e+01 7.183490484e+01 1.380798692e+01 1.380798692e+01 8.264910975e+01 8.264910975e+01 1.70 2.799741238e+01 2.799741238e+01 6.372968332e+01 6.372968332e+01 1.156345401e+01 1.156345401e+01 7.408444980e+01 7.408444980e+01 1.72 2.390521727e+01 2.390521727e+01 5.628777509e+01 5.628777509e+01 9.536037307e+00 9.536037307e+00 6.620857511e+01 6.620857511e+01 1.74 2.032215871e+01 2.032215871e+01 4.948040234e+01 4.948040234e+01 7.714944463e+00 7.714944463e+00 5.898819122e+01 5.898819122e+01 1.76 1.714739343e+01 1.714739343e+01 4.327667459e+01 4.327667459e+01 6.088598978e+00 6.088598978e+00 5.240080867e+01 5.240080867e+01 1.78 1.428641810e+01 1.428641810e+01 3.764314349e+01 3.764314349e+01 4.644769174e+00 4.644769174e+00 4.642230509e+01 4.642230509e+01 1.80 1.169993435e+01 1.169993435e+01 3.254553105e+01 3.254553105e+01 3.371343916e+00 3.371343916e+00 4.101592218e+01 4.101592218e+01 1.82 9.389500761e+00 9.389500761e+00 2.794824957e+01 2.794824957e+01 2.255726759e+00 2.255726759e+00 3.613480588e+01 3.613480588e+01 1.84 7.356711481e+00 7.356711481e+00 2.381483447e+01 2.381483447e+01 1.284445541e+00 1.284445541e+00 3.173019387e+01 3.173019387e+01 1.86 5.596243750e+00 5.596243750e+00 2.011138065e+01 2.011138065e+01 4.433654783e-01 4.433654783e-01 2.775600057e+01 2.775600057e+01 1.88 4.082249079e+00 4.082249079e+00 1.680453583e+01 1.680453583e+01 -2.812334669e-01 -2.812334669e-01 2.417894987e+01 2.417894987e+01 1.90 2.784168585e+00 2.784168585e+00 1.386234222e+01 1.386234222e+01 -9.011700361e-01 -9.011700361e-01 2.096880995e+01 2.096880995e+01 1.92 1.672617807e+00 1.672617807e+00 1.125462724e+01 1.125462724e+01 -1.427132328e+00 -1.427132328e+00 1.809633023e+01 1.809633023e+01 1.94 7.277365315e-01 7.277365315e-01 8.958986913e+00 8.958986913e+00 -1.866138209e+00 -1.866138209e+00 1.553795776e+01 1.553795776e+01 1.96 -6.494923955e-02 -6.494923955e-02 6.956346190e+00 6.956346190e+00 -2.224217205e+00 -2.224217205e+00 1.326914452e+01 1.326914452e+01 1.98 -7.200954047e-01 -7.200954047e-01 5.228758320e+00 5.228758320e+00 -2.507683885e+00 -2.507683885e+00 1.126403851e+01 1.126403851e+01 2.00 -1.253083094e+00 -1.253083094e+00 3.758467265e+00 3.758467265e+00 -2.722899907e+00 -2.722899907e+00 9.496720764e+00 9.496720764e+00 2.02 -1.679132207e+00 -1.679132207e+00 2.528020945e+00 2.528020945e+00 -2.876018618e+00 -2.876018618e+00 7.941844464e+00 7.941844464e+00 2.04 -2.013134379e+00 -2.013134379e+00 1.519672356e+00 1.519672356e+00 -2.973457480e+00 -2.973457480e+00 6.575108476e+00 6.575108476e+00 2.06 -2.269447317e+00 -2.269447317e+00 7.143029491e-01 7.143029491e-01 -3.023044745e+00 -3.023044745e+00 5.374768990e+00 5.374768990e+00 2.08 -2.461435468e+00 -2.461435468e+00 9.248633843e-02 9.248633843e-02 -3.032768450e+00 -3.032768450e+00 4.320025836e+00 4.320025836e+00 2.10 -2.602072585e+00 -2.602072585e+00 -3.696245242e-01 -3.696245242e-01 -3.010297459e+00 -3.010297459e+00 3.390751045e+00 3.390751045e+00 2.12 -2.703612560e+00 -2.703612560e+00 -7.092258589e-01 -7.092258589e-01 -2.962980420e+00 -2.962980420e+00 2.568669355e+00 2.568669355e+00 2.14 -2.776726732e+00 -2.776726732e+00 -9.627855109e-01 -9.627855109e-01 -2.897979539e+00 -2.897979539e+00 1.839474481e+00 1.839474481e+00 2.16 -2.831387206e+00 -2.831387206e+00 -1.165834856e+00 -1.165834856e+00 -2.822364136e+00 -2.822364136e+00 1.189968646e+00 1.189968646e+00 2.18 -2.876090322e+00 -2.876090322e+00 -1.351533564e+00 -1.351533564e+00 -2.742982306e+00 -2.742982306e+00 6.072349056e-01 6.072349056e-01 2.20 -2.918567947e+00 -2.918567947e+00 -1.535768029e+00 -1.535768029e+00 -2.666433706e+00 -2.666433706e+00 7.856162152e-02 7.856162152e-02 2.22 -2.964796187e+00 -2.964796187e+00 -1.723097331e+00 -1.723097331e+00 -2.597913715e+00 -2.597913715e+00 -4.064048391e-01 -4.064048391e-01 2.24 -3.014009502e+00 -3.014009502e+00 -1.908875023e+00 -1.908875023e+00 -2.538016675e+00 -2.538016675e+00 -8.489382681e-01 -8.489382681e-01 2.26 -3.063792972e+00 -3.063792972e+00 -2.086168471e+00 -2.086168471e+00 -2.486154006e+00 -2.486154006e+00 -1.247807114e+00 -1.247807114e+00 2.28 -3.111960796e+00 -3.111960796e+00 -2.251494117e+00 -2.251494117e+00 -2.441707156e+00 -2.441707156e+00 -1.601366197e+00 -1.601366197e+00 2.30 -3.156493964e+00 -3.156493964e+00 -2.405676763e+00 -2.405676763e+00 -2.404037581e+00 -2.404037581e+00 -1.908001415e+00 -1.908001415e+00 2.32 -3.195383995e+00 -3.195383995e+00 -2.549755201e+00 -2.549755201e+00 -2.372487010e+00 -2.372487010e+00 -2.166061843e+00 -2.166061843e+00 2.34 -3.226587724e+00 -3.226587724e+00 -2.684712398e+00 -2.684712398e+00 -2.346377764e+00 -2.346377764e+00 -2.377826074e+00 -2.377826074e+00 2.36 -3.248585909e+00 -3.248585909e+00 -2.811010931e+00 -2.811010931e+00 -2.324972358e+00 -2.324972358e+00 -2.551486438e+00 -2.551486438e+00 2.38 -3.260713326e+00 -3.260713326e+00 -2.927199583e+00 -2.927199583e+00 -2.306968970e+00 -2.306968970e+00 -2.695683097e+00 -2.695683097e+00 2.40 -3.262344824e+00 -3.262344824e+00 -3.031144144e+00 -3.031144144e+00 -2.290668079e+00 -2.290668079e+00 -2.819056791e+00 -2.819056791e+00 2.42 -3.252827665e+00 -3.252827665e+00 -3.120809010e+00 -3.120809010e+00 -2.274394858e+00 -2.274394858e+00 -2.929932285e+00 -2.929932285e+00 2.44 -3.232013283e+00 -3.232013283e+00 -3.195065861e+00 -3.195065861e+00 -2.256825267e+00 -2.256825267e+00 -3.030770659e+00 -3.030770659e+00 2.46 -3.201841848e+00 -3.201841848e+00 -3.255580615e+00 -3.255580615e+00 -2.238022762e+00 -2.238022762e+00 -3.120783639e+00 -3.120783639e+00 2.48 -3.164751870e+00 -3.164751870e+00 -3.304662694e+00 -3.304662694e+00 -2.218380647e+00 -2.218380647e+00 -3.199680445e+00 -3.199680445e+00 2.50 -3.123102784e+00 -3.123102784e+00 -3.344579294e+00 -3.344579294e+00 -2.198278802e+00 -2.198278802e+00 -3.267133050e+00 -3.267133050e+00 2.52 -3.079106780e+00 -3.079106780e+00 -3.377532687e+00 -3.377532687e+00 -2.178091053e+00 -2.178091053e+00 -3.322983453e+00 -3.322983453e+00 2.54 -3.034832008e+00 -3.034832008e+00 -3.405799457e+00 -3.405799457e+00 -2.158431939e+00 -2.158431939e+00 -3.369249361e+00 -3.369249361e+00 2.56 -2.992168694e+00 -2.992168694e+00 -3.431858688e+00 -3.431858688e+00 -2.140185200e+00 -2.140185200e+00 -3.409212677e+00 -3.409212677e+00 2.58 -2.952944788e+00 -2.952944788e+00 -3.458176311e+00 -3.458176311e+00 -2.124239032e+00 -2.124239032e+00 -3.446150562e+00 -3.446150562e+00 2.60 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