# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Ca # implementation = 2015--Kim-K-H--Mg-Ca--LAMMPS--ipr1 # composition = Ca3Mg # 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 2022-05-24 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 1.753499888e+02 nan nan 1.18 1.672649559e+02 nan nan 1.20 1.595223467e+02 nan nan 1.22 1.521086056e+02 nan nan 1.24 1.450106759e+02 nan nan 1.26 1.382159829e+02 1.648207729e+02 nan 1.28 1.317124185e+02 1.578605049e+02 nan 1.30 1.254883248e+02 1.511692869e+02 1.632131999e+02 1.32 1.195324793e+02 1.447374545e+02 1.566165343e+02 1.34 1.138340797e+02 1.385556620e+02 1.502624820e+02 1.36 1.083827302e+02 1.326148732e+02 1.441428090e+02 1.38 1.031684269e+02 1.269063525e+02 1.382495355e+02 1.40 9.818154456e+01 1.214216559e+02 1.325749290e+02 1.42 9.341282352e+01 1.161526224e+02 1.271114977e+02 1.44 8.885335677e+01 1.110913661e+02 1.218519843e+02 1.46 8.449457767e+01 1.062302673e+02 1.167893591e+02 1.48 8.032824804e+01 1.015619649e+02 1.119168144e+02 1.50 7.634644644e+01 9.707934865e+01 1.072277580e+02 1.52 7.254155697e+01 9.277555103e+01 1.027158072e+02 1.54 6.890625840e+01 8.864394031e+01 9.837478314e+01 1.56 6.543351355e+01 8.467811295e+01 9.419870492e+01 1.58 6.211655913e+01 8.087188669e+01 9.018178410e+01 1.60 5.894889582e+01 7.721929353e+01 8.631841909e+01 1.62 5.592427872e+01 7.371457303e+01 8.260318986e+01 1.64 5.303670805e+01 7.035216578e+01 7.903085267e+01 1.66 5.028042025e+01 6.712670699e+01 7.559633493e+01 1.68 4.764987928e+01 6.403302029e+01 7.229473028e+01 1.70 4.513976825e+01 6.106611169e+01 6.912129355e+01 1.72 4.274498135e+01 5.822116368e+01 6.607143614e+01 1.74 4.046061599e+01 5.549352955e+01 6.314072131e+01 1.76 3.828196527e+01 5.287872780e+01 6.032485960e+01 1.78 3.620451065e+01 5.037243679e+01 5.761970448e+01 1.80 3.422391492e+01 4.797048941e+01 5.502124799e+01 1.82 3.233601539e+01 4.566886810e+01 5.252561655e+01 1.84 3.053681729e+01 4.346369979e+01 5.012906687e+01 1.86 2.882248742e+01 4.135125116e+01 4.782798193e+01 1.88 2.718934805e+01 3.932792399e+01 4.561886717e+01 1.90 2.563387096e+01 3.739025057e+01 4.349834659e+01 1.92 2.415267179e+01 3.553488938e+01 4.146315919e+01 1.94 2.274250449e+01 3.375862080e+01 3.951015533e+01 1.96 2.140025602e+01 3.205834295e+01 3.763629321e+01 1.98 2.012294122e+01 3.043106778e+01 3.583863556e+01 2.00 1.890769789e+01 2.887391707e+01 3.411434630e+01 2.02 1.775178202e+01 2.738411877e+01 3.246068731e+01 2.04 1.665256318e+01 2.595900328e+01 3.087501539e+01 2.06 1.560752014e+01 2.459599995e+01 2.935477914e+01 2.08 1.461423656e+01 2.329263370e+01 2.789751611e+01 2.10 1.367039689e+01 2.204652162e+01 2.650084984e+01 2.12 1.277378244e+01 2.085536982e+01 2.516248720e+01 2.14 1.192226752e+01 1.971697030e+01 2.388021559e+01 2.16 1.111381583e+01 1.862919797e+01 2.265190038e+01 2.18 1.034647684e+01 1.759000772e+01 2.147548237e+01 2.20 9.618382467e+00 1.659743156e+01 2.034897527e+01 2.22 8.927743732e+00 1.564957600e+01 1.927046338e+01 2.24 8.272847636e+00 1.474461929e+01 1.823809922e+01 2.26 7.652054112e+00 1.388080897e+01 1.725010126e+01 2.28 7.063793099e+00 1.305645935e+01 1.630475181e+01 2.30 6.506561723e+00 1.226994911e+01 1.540039479e+01 2.32 5.978921599e+00 1.151971905e+01 1.453543377e+01 2.34 5.479496213e+00 1.080426981e+01 1.370832993e+01 2.36 5.006968424e+00 1.012215972e+01 1.291760013e+01 2.38 4.560078049e+00 9.472002757e+00 1.216181505e+01 2.40 4.137619542e+00 8.852466465e+00 1.143959734e+01 2.42 3.738439768e+00 8.262270063e+00 1.074961993e+01 2.44 3.361435854e+00 7.700182541e+00 1.009060423e+01 2.46 3.005553129e+00 7.165020843e+00 9.461318546e+00 2.48 2.669783144e+00 6.655648123e+00 8.860576479e+00 2.50 2.353161764e+00 6.170972034e+00 8.287235326e+00 2.52 2.054767338e+00 5.709943112e+00 7.740194628e+00 2.54 1.773718938e+00 5.271553175e+00 7.218394690e+00 2.56 1.509174668e+00 4.854833809e+00 6.720815177e+00 2.58 1.260330043e+00 4.458854895e+00 6.246473765e+00 2.60 1.026416422e+00 4.082723178e+00 5.794424797e+00 2.62 8.066995132e-01 3.725580906e+00 5.363758036e+00 2.64 6.004779325e-01 3.386604496e+00 4.953597403e+00 2.66 4.070818186e-01 3.065003261e+00 4.563099796e+00 2.68 2.258715078e-01 2.760018176e+00 4.191453934e+00 2.70 5.623625569e-02 2.470920683e+00 3.837879224e+00 2.72 -1.024069848e-01 2.197011553e+00 3.501624700e+00 2.74 -2.506147413e-01 1.937619769e+00 3.181967955e+00 2.76 -3.889181493e-01 1.692101462e+00 2.878214139e+00 2.78 -5.178240346e-01 1.459838884e+00 2.589694983e+00 2.80 -6.378159546e-01 1.240239407e+00 2.315767838e+00 2.82 -7.493551931e-01 1.032734576e+00 2.055814779e+00 2.84 -8.528817203e-01 8.367791750e-01 1.809241702e+00 2.86 -9.488151094e-01 6.518503430e-01 1.575477477e+00 2.88 -1.037555417e+00 4.774467172e-01 1.353973126e+00 2.90 -1.119484031e+00 3.130875993e-01 1.144201008e+00 2.92 -1.194964477e+00 1.583121674e-01 9.456540676e-01 2.94 -1.264343196e+00 1.267870002e-02 7.578450702e-01 2.96 -1.327950296e+00 -1.242361595e-01 5.803058919e-01 2.98 -1.386100257e+00 -2.528381159e-01 4.125868223e-01 3.00 -1.439092625e+00 -3.735159134e-01 2.542558844e-01 3.02 -1.487212661e+00 -4.866419905e-01 1.048981963e-01 3.04 -1.530731978e+00 -5.925731241e-01 -3.588466729e-02 3.06 -1.569909139e+00 -6.916510397e-01 -1.684752743e-01 3.08 -1.604990238e+00 -7.842030023e-01 -2.932409211e-01 3.10 -1.636209453e+00 -8.705423897e-01 -4.105342026e-01 3.12 -1.663789579e+00 -9.509692349e-01 -5.206935489e-01 3.14 -1.687942532e+00 -1.025770760e+00 -6.240437607e-01 3.16 -1.708869844e+00 -1.095221879e+00 -7.208965116e-01 3.18 -1.726763121e+00 -1.159585690e+00 -8.115508398e-01 3.20 -1.741804498e+00 -1.219113948e+00 -8.962936253e-01 3.22 -1.754167062e+00 -1.274047512e+00 -9.754000393e-01 3.24 -1.764015262e+00 -1.324616788e+00 -1.049133993e+00 3.26 -1.771505307e+00 -1.371042142e+00 -1.117748556e+00 3.28 -1.776785536e+00 -1.413534310e+00 -1.181486371e+00 3.30 -1.779996779e+00 -1.452294783e+00 -1.240580050e+00 3.32 -1.781272703e+00 -1.487516182e+00 -1.295252548e+00 3.34 -1.780740140e+00 -1.519382617e+00 -1.345717544e+00 3.36 -1.778519406e+00 -1.548070032e+00 -1.392179785e+00 3.38 -1.774724596e+00 -1.573746541e+00 -1.434835433e+00 3.40 -1.769463878e+00 -1.596572744e+00 -1.473872397e+00 3.42 -1.762839768e+00 -1.616702037e+00 -1.509470643e+00 3.44 -1.754949395e+00 -1.634280908e+00 -1.541802512e+00 3.46 -1.745884751e+00 -1.649449219e+00 -1.571033008e+00 3.48 -1.735732934e+00 -1.662340481e+00 -1.597320085e+00 3.50 -1.724576380e+00 -1.673082120e+00 -1.620814921e+00 3.52 -1.712493085e+00 -1.681795722e+00 -1.641662185e+00 3.54 -1.699556812e+00 -1.688597285e+00 -1.660000289e+00 3.56 -1.685837296e+00 -1.693597444e+00 -1.675961636e+00 3.58 -1.671400437e+00 -1.696901701e+00 -1.689672856e+00 3.60 -1.656308483e+00 -1.698610638e+00 -1.701255034e+00 3.62 -1.640620207e+00 -1.698820125e+00 -1.710823928e+00 3.64 -1.624391075e+00 -1.697621519e+00 -1.718490184e+00 3.66 -1.607673409e+00 -1.695101851e+00 -1.724359539e+00 3.68 -1.590516535e+00 -1.691344018e+00 -1.728533012e+00 3.70 -1.572966937e+00 -1.686426951e+00 -1.731107103e+00 3.72 -1.555068391e+00 -1.680425787e+00 -1.732173963e+00 3.74 -1.536862102e+00 -1.673412035e+00 -1.731821579e+00 3.76 -1.518386832e+00 -1.665453727e+00 -1.730133938e+00 3.78 -1.499679020e+00 -1.656615570e+00 -1.727191188e+00 3.80 -1.480772898e+00 -1.646959089e+00 -1.723069799e+00 3.82 -1.461700607e+00 -1.636542767e+00 -1.717842708e+00 3.84 -1.442492294e+00 -1.625422177e+00 -1.711579465e+00 3.86 -1.423176223e+00 -1.613650106e+00 -1.704346377e+00 3.88 -1.403778865e+00 -1.601276681e+00 -1.696206633e+00 3.90 -1.384324990e+00 -1.588349485e+00 -1.687220442e+00 3.92 -1.364837761e+00 -1.574913666e+00 -1.677445148e+00 3.94 -1.345338808e+00 -1.561012050e+00 -1.666935356e+00 3.96 -1.325848315e+00 -1.546685242e+00 -1.655743045e+00 3.98 -1.306385096e+00 -1.531971723e+00 -1.643917674e+00 4.00 -1.286968128e+00 -1.516907949e+00 -1.631506293e+00 4.02 -1.267641804e+00 -1.501528439e+00 -1.618553643e+00 4.04 -1.248436974e+00 -1.485865863e+00 -1.605102252e+00 4.06 -1.229243939e+00 -1.469951128e+00 -1.591192532e+00 4.08 -1.210153088e+00 -1.453813456e+00 -1.576862868e+00 4.10 -1.191177436e+00 -1.437480459e+00 -1.562149705e+00 4.12 -1.172328037e+00 -1.420978219e+00 -1.547087630e+00 4.14 -1.153615065e+00 -1.404331353e+00 -1.531709456e+00 4.16 -1.135047861e+00 -1.387563081e+00 -1.516046293e+00 4.18 -1.116634981e+00 -1.370695297e+00 -1.500127629e+00 4.20 -1.098384243e+00 -1.353748621e+00 -1.483981397e+00 4.22 -1.080302763e+00 -1.336742468e+00 -1.467634043e+00 4.24 -1.062397001e+00 -1.319695210e+00 -1.451110592e+00 4.26 -1.044672795e+00 -1.302626868e+00 -1.434434714e+00 4.28 -1.027135402e+00 -1.285558173e+00 -1.417628778e+00 4.30 -1.009789525e+00 -1.268487748e+00 -1.400713918e+00 4.32 -9.926393526e-01 -1.251436551e+00 -1.383710080e+00 4.34 -9.756885872e-01 -1.234420005e+00 -1.366636083e+00 4.36 -9.589404742e-01 -1.217450528e+00 -1.349509667e+00 4.38 -9.423978304e-01 -1.200539724e+00 -1.332347541e+00 4.40 -9.260630709e-01 -1.183698419e+00 -1.315165431e+00 4.42 -9.099382339e-01 -1.166936703e+00 -1.297978127e+00 4.44 -8.940250048e-01 -1.150263967e+00 -1.280799525e+00 4.46 -8.783247389e-01 -1.133688933e+00 -1.263642669e+00 4.48 -8.628384828e-01 -1.117219696e+00 -1.246519788e+00 4.50 -8.475669952e-01 -1.100863750e+00 -1.229442340e+00 4.52 -8.325107655e-01 -1.084628017e+00 -1.212421043e+00 4.54 -8.176700332e-01 -1.068518885e+00 -1.195465914e+00 4.56 -8.030448042e-01 -1.052542226e+00 -1.178586302e+00 4.58 -7.886348681e-01 -1.036703430e+00 -1.161790916e+00 4.60 -7.744398134e-01 -1.021007427e+00 -1.145087864e+00 4.62 -7.604590421e-01 -1.005458711e+00 -1.128484674e+00 4.64 -7.466917843e-01 -9.900613670e-01 -1.111988329e+00 4.66 -7.331371104e-01 -9.748190892e-01 -1.095605288e+00 4.68 -7.197939448e-01 -9.597352044e-01 -1.079341520e+00 4.70 -7.066610766e-01 -9.448126917e-01 -1.063202521e+00 4.72 -6.937371714e-01 -9.300542017e-01 -1.047193340e+00 4.74 -6.810207817e-01 -9.154620752e-01 -1.031318606e+00 4.76 -6.685103565e-01 -9.010383606e-01 -1.015582543e+00 4.78 -6.562042513e-01 -8.867848308e-01 -9.999889982e-01 4.80 -6.441007363e-01 -8.727029988e-01 -9.845414539e-01 4.82 -6.321980050e-01 -8.587941334e-01 -9.692430528e-01 4.84 -6.204941822e-01 -8.450592733e-01 -9.540966136e-01 4.86 -6.089873310e-01 -8.314992411e-01 -9.391046486e-01 4.88 -5.976754599e-01 -8.181146562e-01 -9.242693807e-01 4.90 -5.865565294e-01 -8.049059478e-01 -9.096056512e-01 4.92 -5.756284580e-01 -7.918733662e-01 -8.952502866e-01 4.94 -5.648891279e-01 -7.790169945e-01 -8.813597378e-01 4.96 -5.543363905e-01 -7.663367590e-01 -8.673083656e-01 4.98 -5.439680714e-01 -7.538324398e-01 -8.532617324e-01 5.00 -5.337819747e-01 -7.415036806e-01 -8.393801138e-01 5.02 -5.237758882e-01 -7.293499971e-01 -8.256641120e-01 5.04 -5.139475866e-01 -7.173707869e-01 -8.121141483e-01 5.06 -5.042948359e-01 -7.055653369e-01 -7.987304742e-01 5.08 -4.948153967e-01 -6.939328315e-01 -7.855131815e-01 5.10 -4.855070276e-01 -6.824723602e-01 -7.724622126e-01 5.12 -4.763674881e-01 -6.711829246e-01 -7.595773699e-01 5.14 -4.673945414e-01 -6.600634448e-01 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-4.874010420e-01 -5.453095902e-01 5.52 -3.256805031e-01 -4.792356756e-01 -5.355580213e-01 5.54 -3.195918274e-01 -4.712091770e-01 -5.259489569e-01 5.56 -3.136265649e-01 -4.633197877e-01 -5.164808019e-01 5.58 -3.077829031e-01 -4.555657472e-01 -5.071519487e-01 5.60 -3.020590523e-01 -4.479452954e-01 -4.979607800e-01 5.62 -2.964532450e-01 -4.404566737e-01 -4.889056712e-01 5.64 -2.909542462e-01 -4.330981263e-01 -4.799849929e-01 5.66 -2.825828671e-01 -4.258679019e-01 -4.711971135e-01 5.68 -2.525121804e-01 -4.187642551e-01 -4.625404009e-01 5.70 -1.732576718e-01 -4.117854470e-01 -4.540132250e-01 5.72 -1.130483450e-01 -4.049297471e-01 -4.456139592e-01 5.74 -1.106719262e-01 -3.981954339e-01 -4.373409825e-01 5.76 -1.083770447e-01 -3.915807962e-01 -4.291926810e-01 5.78 -1.061624875e-01 -3.850841339e-01 -4.211674495e-01 5.80 -1.040270695e-01 -3.787037587e-01 -4.132636931e-01 5.82 -1.019696340e-01 -3.724379956e-01 -4.054798282e-01 5.84 -9.998905251e-02 -3.662851829e-01 -3.978142842e-01 5.86 -9.808422455e-02 -3.602436735e-01 -3.902655041e-01 5.88 -9.625407771e-02 -3.543118351e-01 -3.828319461e-01 5.90 -9.449756725e-02 -3.484880511e-01 -3.755120843e-01 5.92 -9.281367562e-02 -3.427707210e-01 -3.683044096e-01 5.94 -9.120141192e-02 -3.371582609e-01 -3.612074304e-01 5.96 -8.965981101e-02 -3.316491037e-01 -3.542196735e-01 5.98 -8.818793238e-02 -3.262411035e-01 -3.473396846e-01 6.00 -8.678485875e-02 -3.203929616e-01 -3.405660289e-01